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Safety Information

424315

Sigma-Aldrich

3-(Chloromethyl)benzoic acid

97%

Synonym(s):

α-Chloro-m-toluic acid

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About This Item

Linear Formula:
ClCH2C6H4CO2H
CAS Number:
Molecular Weight:
170.59
Beilstein:
637114
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22

Quality Level

Assay

97%

mp

136-138 °C (lit.)

solubility

methanol: soluble 20 mg/mL, clear

functional group

carboxylic acid
chloro

SMILES string

OC(=O)c1cccc(CCl)c1

InChI

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

InChI key

PBSUMBYSVFTMNG-UHFFFAOYSA-N

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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

Signal Word

Danger

Hazard Statements

Hazard Classifications

Acute Tox. 4 Oral - Skin Corr. 1B

Storage Class Code

8A - Combustible corrosive hazardous materials

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

JAN Code

424315-BULK:
424315-5G:
424315-VAR:
424315-25G:


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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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