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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:
31719-77-4
Molecular Weight:
170.59
Beilstein:
637114
MDL number:
MFCD00191922
UNSPSC Code:
12352100
PubChem Substance ID:
24866564
NACRES:
NA.22

Assay

97%

mp

136-138 °C (lit.)

solubility

methanol: soluble 20 mg/mL, clear

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
GHS05,GHS07

Signal Word

Danger

Hazard Statements

H302 + H312 + H332,H314

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:

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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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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