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:
Molecular Weight:
170.59
Beilstein:
637114
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
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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.
Signal Word
Danger
Hazard Statements
Precautionary 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
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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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