成人免费xx,国产又黄又湿又刺激不卡网站,成人性视频app菠萝网站,色天天天天

Home Cart 0 Sign in  

[ CAS No. 107947-17-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 107947-17-1
Chemical Structure| 107947-17-1
Structure of 107947-17-1 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 107947-17-1 ]

Related Doc. of [ 107947-17-1 ]

Alternatived Products of [ 107947-17-1 ]
Product Citations

Product Details of [ 107947-17-1 ]

CAS No. :107947-17-1 MDL No. :MFCD09751943
Formula : C8H6BrClO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CLRJXWANIVYEHH-UHFFFAOYSA-N
M.W : 249.49 Pubchem ID :22352523
Synonyms :

Calculated chemistry of [ 107947-17-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.43
TPSA : 26.3 ?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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 3.09
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 3.24
Log Po/w (SILICOS-IT) : 3.01
Consensus Log Po/w : 2.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0669 mg/ml ; 0.000268 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.122 mg/ml ; 0.00049 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.95
Solubility : 0.0282 mg/ml ; 0.000113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 107947-17-1 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 107947-17-1 ]

* 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.

  • Downstream synthetic route of [ 107947-17-1 ]

[ 107947-17-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 73183-34-3 ]
  • [ 107947-17-1 ]
  • [ 710350-72-4 ]
YieldReaction ConditionsOperation in experiment
With potassium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In N,N-dimethyl-formamide; at 95℃; for 12h; A mixture of 3-bromo-4-chloro-benzoic acid methyl ester (3.13 g, 12.6 mmol), bis(pinacolato)diboron (4.79 g, 18.8 mmol), PdCI2(dppf)2 (0.74 g, 1.0 mmol), KOAc (3.69 g, 37.7 mmol) in DMF (50 mL) was sealed and heated at 95 0C for 12 hrs. The mixture was partitioned between ethyl acetate and water. Organic layer was separated, washed with water, brine, dried over MgSO4. After filtration and concentration, purification by silica gel chromatography eluting with ethyl acetate/hexane (1/9) gave 4-chloro-3-(4,4,5,5-tetramethyl-[1 ,3,2]dioxaborolan-2-yl)- benzoic acid methyl ester (3.5 g). NMR (DMSO-d6), δ, 8.19 (1 H, d, J = 2.1 Hz), 7.99( 1 H, dd, J = 2.1 , 8.4 Hz), 7.58(1 H, d, J = 8.4 Hz)1 3.85(3H, s), 1.31(12H, s).
  • 2
  • [ 67-56-1 ]
  • [ 42860-10-6 ]
  • [ 107947-17-1 ]
YieldReaction ConditionsOperation in experiment
96% With sulfuric acid; at 80℃; for 17h; Example 1313.1[0208] Methyl-<strong>[42860-10-6]3-bromo-4-chlorobenzoate</strong> (13.1).; To a round bottom flask containing <strong>[42860-10-6]3-bromo-4-chlorobenzoic acid</strong> (5.0 g, 21.2 mmol) (commercially available from Aldrich, CAS No. 42860-10-6) was added a cold solution of MeOH (60 mL) and sulfuric acid (1.4 mL). The mixture was heated to 80 °C and monitored with TLC. After 17 hours, the reaction was cooled to room <n="87"/>temperature and diluted with water. The aqueous phase was extracted with diethyl ether (3 x 50 mL), and the combined organic layers were dried over anhydrous magnesium sulfate. After filtration, the organic solvent was removed in vacuo to yield white solid 13.1 (5.0 g, 96 percent yield). 1H NMR (400 MHz, CDCl3) delta ppm 8.28 (1 H, d, J=2.0 Hz), 7.93 (1 H, m), 7.52 (1 H, d, J= 8.2 Hz), 3.93 (3 H, s).
130 mg With sulfuric acid; at 70℃; 3-Bromo-4-chlorobenzoic acid (200 mg, 0.849 mmol) was refluxed in the presence of concentrated sulfuric acid (5.49 mg, 0.042 mmol) in methanol (10 mL) at 70 °C for overnight. The reaction was monitored by TLC. After completion of the reaction, the solvent was removed by vacuum, and the compound was purified by column chromatography affording the title compound (130 mg). 1H NMR (400 MHz, CDCI3): delta 8.29 (d, 1 H, J = 2.0 Hz), 7.91 (dd, 1 H, J = 2.0 & 8.4 Hz), 7.52 (d, 1 H, J = 8.4 Hz), 3.92 (s, 3H). ESI-MS: 250.9 [M+H]+.
With acetyl chloride; at 0 - 20℃; for 12h; To a suspension of <strong>[42860-10-6]3-bromo-4-chloro-benzoic acid</strong> (10 g, 42.6 mmol) inMeOH (100 ml.) cooled with ice bath, was added acetyl chloride (30.4 mL, 0.43 mol) dropwise. The mixture was then stirred at room temperature for 12 hrs and concentrated to yield <strong>[42860-10-6]3-bromo-4-chloro-benzoic acid</strong> methyl ester as a yellow solid(10.6 g). NMR (CDCI3), delta, 8.28 (1 H, s), 7.91(1 H, brs), 7.52(1 H, brs), 3.92(3H, s).
  • 3
  • [ 42860-10-6 ]
  • [ 4731-65-1 ]
  • [ 107947-17-1 ]
  • 4
  • [ 42860-10-6 ]
  • [ 75-36-5 ]
  • [ 107947-17-1 ]
YieldReaction ConditionsOperation in experiment
57% In methanol; at 0℃; for 18h; 4-Chloro-3-bromobenzoic acid 19a (2 g, 8.5 mmol) was dissolved in methanol (400 mL) and cooled to 0 C., next acetyl chloride (2.3 g, 30 mmol) was then added dropwise and stirring was continued for 18 hours, after the reaction was finished, the solvent was removed under reduced pressure, and the residue was purified by silica gel column chromatography (petroleum ether/ethyl acetate=10/1), so as to obtain the title product methyl 4-chloro-3-bromobenzoate 19b (1.2 g, yellow solid), and the yield was 57%. 1H NMR (400 MHz, CDCl3) delta 8.31 (d, J=1.9 Hz, 1H), 7.93 (dd, J=8.3, 1.9 Hz, 1H), 7.55 (d, J=8.3 Hz, 1H), 3.95 (s, 3H).
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 107947-17-1 ]

Aryls

Chemical Structure| 1160574-77-5

[ 1160574-77-5 ]

Methyl 3-bromo-4,5-dichlorobenzoate

Similarity: 0.95

Chemical Structure| 933585-58-1

[ 933585-58-1 ]

Methyl 3-bromo-5-chlorobenzoate

Similarity: 0.94

Chemical Structure| 117738-81-5

[ 117738-81-5 ]

Methyl 4-bromo-3,5-dichlorobenzoate

Similarity: 0.92

Chemical Structure| 27007-53-0

[ 27007-53-0 ]

Methyl 2-bromo-5-chlorobenzoate

Similarity: 0.89

Chemical Structure| 25118-59-6

[ 25118-59-6 ]

4-Bromo-3-chlorobenzoic acid

Similarity: 0.89

Bromides

Chemical Structure| 1160574-77-5

[ 1160574-77-5 ]

Methyl 3-bromo-4,5-dichlorobenzoate

Similarity: 0.95

Chemical Structure| 933585-58-1

[ 933585-58-1 ]

Methyl 3-bromo-5-chlorobenzoate

Similarity: 0.94

Chemical Structure| 117738-81-5

[ 117738-81-5 ]

Methyl 4-bromo-3,5-dichlorobenzoate

Similarity: 0.92

Chemical Structure| 27007-53-0

[ 27007-53-0 ]

Methyl 2-bromo-5-chlorobenzoate

Similarity: 0.89

Chemical Structure| 25118-59-6

[ 25118-59-6 ]

4-Bromo-3-chlorobenzoic acid

Similarity: 0.89

Chlorides

Chemical Structure| 1160574-77-5

[ 1160574-77-5 ]

Methyl 3-bromo-4,5-dichlorobenzoate

Similarity: 0.95

Chemical Structure| 933585-58-1

[ 933585-58-1 ]

Methyl 3-bromo-5-chlorobenzoate

Similarity: 0.94

Chemical Structure| 117738-81-5

[ 117738-81-5 ]

Methyl 4-bromo-3,5-dichlorobenzoate

Similarity: 0.92

Chemical Structure| 27007-53-0

[ 27007-53-0 ]

Methyl 2-bromo-5-chlorobenzoate

Similarity: 0.89

Chemical Structure| 25118-59-6

[ 25118-59-6 ]

4-Bromo-3-chlorobenzoic acid

Similarity: 0.89

Esters

Chemical Structure| 1160574-77-5

[ 1160574-77-5 ]

Methyl 3-bromo-4,5-dichlorobenzoate

Similarity: 0.95

Chemical Structure| 933585-58-1

[ 933585-58-1 ]

Methyl 3-bromo-5-chlorobenzoate

Similarity: 0.94

Chemical Structure| 117738-81-5

[ 117738-81-5 ]

Methyl 4-bromo-3,5-dichlorobenzoate

Similarity: 0.92

Chemical Structure| 27007-53-0

[ 27007-53-0 ]

Methyl 2-bromo-5-chlorobenzoate

Similarity: 0.89

Chemical Structure| 76008-73-6

[ 76008-73-6 ]

Ethyl 5-bromo-2-chlorobenzoate

Similarity: 0.88

; ;