Basic information
- CAS
31719-77-4- Standard SMILES
O=C(O)c1cccc(CCl)c1- InChIKey
PBSUMBYSVFTMNG-UHFFFAOYSA-N- Molecular formula
- C8H7ClO2
- Average molar mass
- 170.59 g/mol
- Monoisotopic mass
- 170.01345714
Names & identifiers
- Preferred name
- 3-(Chloromethyl)benzoic acid
- IUPAC
- 3-(chloromethyl)benzoic acid
- English name
- 3-(Chloromethyl)benzoic acid
- Molecular formula
- C8H7ClO2
- Molecular weight
- 170.59
Names & synonyms
3-(Chloromethyl)benzoic acid31719-77-4DTXSID00287192RefChem:275303DTXCID40238340627-977-1InChI=1/C8H7ClO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11MFCD001919223-(Chloromethyl)benzoicAcid3-chloromethylbenzoic acidBenzoic acid, 3-(chloromethyl)-NSC49611
Show more names
NSC 49611α-chloro-m-toluic acid3-(Chloromethyl)BenzoicBedaquiline Impurity 106m-Chloromethylbenzoic acidALPHA-CHLORO-M-TOLUIC ACID3-(CHLOROMETHYL) BENZOIC ACID 98%metachloromethylbenzenemacetic acid
a-Chloro-m-toluic acid3-Chloromethyl-benzoic acidSCHEMBL46680CHEMBL671503-(chloromethyl)-benzoic acidSCHEMBL28410476STR052653-(Chloromethyl)benzoic acid, 97%
Database identifiers
- CAS
31719-77-4- PubChem CID
- 241752
- DTXSID
DTXSID00287192- ChEMBL
CHEMBL67150- EC Number
- 627-977-1
- Nikkaji
- J402.363C
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 147
Physicochemical properties
- Melting point
- 136 · 136-138 °C (lit.)
- Boiling point
- 327.2 · 327.2±25.0 °C(Predicted)
- Density
- 1.315 · 1.315±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- 20 mg/mL, · methanol: 20 mg/mL, clear
- pka
- 4.09 · 4.09±0.10(Predicted)
- form
- solid
- color
- White
- BRN
- 637114 · 637114
- InChI
- 1S/C8H7ClO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11)
- InChIKey
- PBSUMBYSVFTMNG-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cccc(CCl)c1
- CAS DataBase Reference
- 31719 · 31719-77-4(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.1%)
Safety data
- F
- 19
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 2916399090
- risk_code
- 36/37/38-34-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi,C
- safety_code
- 26-36-45-36/37/39
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- Ⅱ
- Hazard statements
- H302+H312+H332-H314
- Hazard Classifications
Chemistry & industry
Applications
Uses3-(Chloromethyl)benzoic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.
General Description3-(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.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
Related reactions
38 records
Compound notes
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