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Merck
CN

424315

3-(Chloromethyl)benzoic acid

97%

Synonym(s):

α-Chloro-m-toluic acid

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About This Item

Linear Formula:
ClCH2C6H4CO2H
CAS Number:
31719-77-4
Molecular Weight:
170.59
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24866564
MDL number:
MFCD00191922
Beilstein/REAXYS Number:
637114

Key Documents

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Product Name

3-(Chloromethyl)benzoic acid, 97%

InChI

1S/C8H7ClO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11)

SMILES string

OC(=O)c1cccc(CCl)c1

InChI key

PBSUMBYSVFTMNG-UHFFFAOYSA-N

assay

97%

mp

136-138 °C (lit.)

solubility

methanol: soluble 20 mg/mL, clear

functional group

carboxylic acid
chloro

Quality Level

100

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General description

3-(Chloromethyl)benzoic acid (m-Chloromethylbenzoic acid) is a meta-substituted benzoic acid derivative. Correlations between Hammett substituent constants and calculated dipole moments and molecular transform and normalized molecular moment structure indices for m-chloromethylbenzoic acid was investigated. Hammett constants were observed to be linearly related only to the normalized charge moment index.

pictograms

CorrosionExclamation mark
GHS05,GHS07

signalword

Danger

Hazard Classifications

Acute Tox. 4 Oral - Skin Corr. 1B

Storage Class

8A - Combustible corrosive hazardous materials

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
MKBZ0954V
MKBJ2941V
048561/2
01628PH
04924MH

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Molecular structural index control in property-directed clustering and correlation.
King JW and Molnar SP.
International Journal of Quantum Chemistry, 80(6), 1164-1171 (2000)

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