[ CAS No. 91-01-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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2D 3D

Structure of 91-01-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 91-01-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 91-01-0 ]

SDS Specification

Alternatived Products of [ 91-01-0 ]

Product Details of [ 91-01-0 ]

CAS No. :	91-01-0	MDL No. :	MFCD00004488
Formula :	C₁₃H₁₂O	Boiling Point :	-
Linear Structure Formula :	C₆H₅CH(OH)C₆H₅	InChI Key :	QILSFLSDHQAZET-UHFFFAOYSA-N
M.W :	184.23	Pubchem ID :	7037
Synonyms :	Diphenylmethanol	Chemical Name :	Diphenylmethanol

Calculated chemistry of [ 91-01-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.06
TPSA :	20.23 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	2.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.126 mg/ml ; 0.000681 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.33 mg/ml ; 0.00179 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.39
Solubility :	0.00754 mg/ml ; 0.0000409 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Safety of [ 91-01-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 91-01-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 91-01-0 ]
Downstream synthetic route of [ 91-01-0 ]

[ 91-01-0 ] Synthesis Path-Upstream 1~1

1
[ 91-01-0 ]
[ 135248-89-4 ]
[ 247595-29-5 ]

Reference： [1] Organic Letters, 2012, vol. 14, # 21, p. 5472 - 5475,4
[2] Organic Letters, 2012, vol. 14, # 21, p. 5472 - 5475

[ 91-01-0 ] Synthesis Path-Downstream 1~15

1
[ 91-01-0 ]
[ 1520-70-3 ]
[ 92646-79-2 ]

Reference： [1]Journal of general chemistry of the USSR,1963,vol. 33,p. 1605 - 1607
Zhurnal Obshchei Khimii,1963,vol. 33,p. 1647 - 1650

2
[ 90-99-3 ]
[ 75-05-8 ]
[ 91-01-0 ]
[ 2286-54-6 ]
[ 101-81-5 ]
[ 5267-35-6 ]
[ 632-50-8 ]

Reference： [1]Journal of the American Chemical Society,1990,vol. 112,p. 6918 - 6928

3
[ 119-61-9 ]
[ 75-05-8 ]
[ 91-01-0 ]
[ 2286-54-6 ]
[ 3531-25-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1982,p. 425 - 430
[2]Journal of the Chemical Society. Perkin transactions II,1982,p. 425 - 430
[3]Journal of the Chemical Society. Perkin transactions II,1982,p. 425 - 430

4
[ 91-01-0 ]
[ 480-39-7 ]
[ 108-24-7 ]
BF₃(C₂H₅)2O [ No CAS ]
[ 103865-64-1 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1985,vol. 24,p. 1023 - 1031

5
[ 91-01-0 ]
[ 480-39-7 ]
[ 108-24-7 ]
BF₃(C₂H₅)2O [ No CAS ]
[ 103865-66-3 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1985,vol. 24,p. 1023 - 1031

6
[ 91-01-0 ]
[ 480-39-7 ]
BF₃(C₂H₅)2O [ No CAS ]
[ 103865-61-8 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1985,vol. 24,p. 1023 - 1031

7
[ 3027-21-2 ]
[ 100-52-7 ]
[ 91-01-0 ]

Reference： [1]Synthesis,2002,p. 717 - 719

8
[ 91-01-0 ]
BF₃(C₂H₅)2O [ No CAS ]
[ 63547-24-0 ]

Reference： [1]Tetrahedron Asymmetry,2004,vol. 15,p. 1053 - 1058

9
[ 91-01-0 ]
aluminium powder [ No CAS ]
[ 63547-24-0 ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 2984 - 2997

10
[ 91-01-0 ]
[ 100-99-2 ]
[ 102123-74-0 ]
[ 165727-45-7 ]

Yield	Reaction Conditions	Operation in experiment
	With methanesulfonic acid; In hexane; toluene;	EXAMPLE 2 Production of [1(S)-benzyl-2(S)-hydroxy-chloropropyl]carbamic acid t-butyl ester (I) A 0.95M hexane solution of triisobutylaluminum (1.05 ml; 1.0 mmol) was diluted with 6 ml of toluene, then 100 mg (1.04 mmol) of methanesulfonic acid was added, and the mixture was stirred at room temperature for 30 minutes. Then, 393 mg (2.13 mmol) of benzhydrol was added, and the resultant mixture was stirred for 30 minutes. To the thus-prepared reducing agent was added 298 mg (1.0 mmol) of [1(S)-benzyl-2-oxo-3-chloropropyl]carbamic acid t-butyl ester, and the mixture was stirred at 25° C. for 16 hours. Hydrolysis with 1 N hydrochloric acid, extraction with ethyl acetate, drying and concentration gave 300 mg of white crystals. The crystals obtained were quantitatively analyzed by HPLC under the same conditions as used in Example 1, and the yields and selectivity were calculated.

Reference： [1]Patent: US6255522,2001,B1

11
[ 91-01-0 ]
[ 50606-58-1 ]
1-benzyl-4-(diphenylmethyl)piperidin-3-one hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%		To 150 ml of dichloromethane were added 10 g of 1-benzyl-3-piperidinone hydrochloride and 50 ml of water, and 6 g of sodium carbonate was added to the mixture with stirring vigorously under ice-cooling. After the dichloromethane layer was dried over anhydrous magnesium sulfate, the solvent was distilled off under reduced pressure. The residue was dissolved in 50 ml of dichloromethane, 18 ml of TMSOTf and 8.2 g of benzhydrol were added thereto with stirring under ice-cooling. After stirring at room temperature for 16 hours, 100 ml of ice-water and 20 g of sodium acetate were added thereto and the mixture was stirred vigorously. After the dichloromethane layer was washed with water, 50 ml of ethanol and 5 ml of conc. hydrochloric acid were added thereto, and the solvent was distilled under reduced pressure. The residue (crystal) was triturated with ethanol and filtered to obtain 12.4 g of the hydrochloride of the title compound (yield: 72%). mp 170-171C. To a calculated amount of. 1 N aqueous solution of sodium hydroxide and the same volume of dichloromethane was added the above hydrochloride and the mixture was stirred vigorously. The dichloromethane layer was separated and dried over magnesium sulfate, and then the solvent was distilled off under reduced pressure to obtain the title compound. mp 106-107C. IR (KBr) 3025, 2950, 1710, 1595, 1490, 1450, 1360, 740, 700, 550 cm-1.

Reference： [1]Patent: EP1460062,2004,A1 .Location in patent: Page 30

12
[ 91-01-0 ]
[ 79-11-8 ]
[ 63547-24-0 ]

Yield	Reaction Conditions	Operation in experiment
43%		C. Synthesis of 2-(benzhydrylsulfinyl)acetic acid [00104] 10g of thiourea was dissolved in 57 mL of 48% HBr and 10ml of water. The reaction mixture was heated to 60C, and 20.2 g of benzhydrol was added. The temperature was increased to 90C, and the mixture was then cooled to room temperature. The crystals were filtered off and washed with water. To the above crystals were added 35 mL 30% sodium hydroxide. The mixture was heated to 70C, and 11.44 g chloroacetic acid in 22 mL of water were added slowly. The mixture was reflux ed for half an hour after the addition. 14.3 mL hydrogen peroxide (30%) was added to the above solution within 3 hours at room temperature. Water (22 ml) was added to the reaction mixture, which was then filtered. The filtrate was acidified with concentrated HC1 (d=1.18). The resulting solid was filtered and dried to give 2- (benzhydrylsulfinyl)acetic acid (13g, 43%) as the desired product.

Reference： [1]Patent: WO2011/26240,2011,A1 .Location in patent: Page/Page column 35; 36

13
[ 91-01-0 ]
[ 75-05-8 ]
[ 2286-54-6 ]

Reference： [1]Chemistry Letters,2011,vol. 40,p. 1055 - 1057

14
[ 91-01-0 ]
[ 2491-15-8 ]
[ 1613310-13-6 ]

Reference： [1]Angewandte Chemie - International Edition,2014,vol. 53,p. 3462 - 3465
Angew. Chem.,2014,vol. 126,p. 3530 - 3533,4
[2]Organic and Biomolecular Chemistry,2015,vol. 14,p. 93 - 96

15
[ 91-01-0 ]
[ 10406-06-1 ]
[ 53924-07-5 ]

Reference： [1]Journal of Organic Chemistry,2019,vol. 84,p. 1972 - 1979

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Isomers

Technical Information

? Appel Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Friedel-Crafts Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Jones Oxidation ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Preparation of Alcohols ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Alcohols ? Reactions of Benzene and Substituted Benzenes ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Swern Oxidation ? Vilsmeier-Haack Reaction

Historical Records

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[ 91-01-0 ]

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P233	Keep container tightly closed.
P234	Keep only in original container.
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Code	Phrase
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P350	Gently wash with plenty of soap and water.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
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H401	Toxic to aquatic life
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[ CAS No. 91-01-0 ] {[proInfo.proName]}

Quality Control of [ 91-01-0 ]

Related Doc. of [ 91-01-0 ]

Product Details of [ 91-01-0 ]

Calculated chemistry of [ 91-01-0 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 91-01-0 ]

Application In Synthesis of [ 91-01-0 ]

[ 91-01-0 ] Synthesis Path-Upstream 1~1

[ 91-01-0 ] Synthesis Path-Downstream 1~15

Technical Information

Related Functional Groups of [ 91-01-0 ]

Aryls

Alcohols

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 91-01-0 ]