[ CAS No. 13421-00-6 ] {[proInfo.proName]}

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2D 3D

Structure of 13421-00-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13421-00-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 13421-00-6 ]

SDS Specification

Alternatived Products of [ 13421-00-6 ]

Product Details of [ 13421-00-6 ]

CAS No. :	13421-00-6	MDL No. :	MFCD00079733
Formula :	C₇H₄ClIO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NRPQWTVTBCRPEL-UHFFFAOYSA-N
M.W :	282.46	Pubchem ID :	139451
Synonyms :

Calculated chemistry of [ 13421-00-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.13
TPSA :	37.3 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0634 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.192 mg/ml ; 0.00068 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.131 mg/ml ; 0.000465 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.75

Safety of [ 13421-00-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 13421-00-6 ]

* 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 [ 13421-00-6 ]
Downstream synthetic route of [ 13421-00-6 ]

[ 13421-00-6 ] Synthesis Path-Upstream 1~1

1
[ 13421-00-6 ]
[ 124-42-5 ]
[ 7142-09-8 ]

Reference： [1] Green Chemistry, 2009, vol. 11, # 11, p. 1881 - 1888

Yield	Reaction Conditions	Operation in experiment
96%		A solution of <strong>[13421-00-6]5-chloro-2-iodo<strong>[13421-00-6]benzoic acid</strong></strong> (3.0 g, 10.62 mmol), SOC12 (12 mL) and DMF (0.6 mL) was gently warmed with a heat gun until the mixture becamehomogeneous (15 mm). The solution was maintained at 23C for additional 30 mm and then the solution was concentrated. MeOH (24 mL) was added to the crude residue and the solution was maintained at 23C for 30 mm. The solution was concentrated and the residue was purified by flash chromatography on Biotage silica gel cartridge (cyclohexane to cyclohexane : EtOAc = 85 : 15) to afford methyl 5-chloro-2-iodobenzoate (3.02 g, 10.20 mmol, 96%).UPLC-MS: 1.17 mm, 296.6 [M+H]+, method 12.

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hunsdiecker-Borodin Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Passerini Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Reactions of Dihalides ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction ? Vilsmeier-Haack Reaction

Historical Records

Related Functional Groups of
[ 13421-00-6 ]

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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.
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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.
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P370 + P378	In case of fire:
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P401
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H401	Toxic to aquatic life
H402	Harmful to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 13421-00-6 ] {[proInfo.proName]}

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