Basic information
- CAS
1642-81-5- Standard SMILES
O=C(O)c1ccc(CCl)cc1- InChIKey
OITNBJHJJGMFBN-UHFFFAOYSA-N- Molecular formula
- C8H7ClO2
- Average molar mass
- 170.59 g/mol
- Monoisotopic mass
- 170.01345714
Names & identifiers
- Preferred name
- 4-(Chloromethyl)benzoic acid
- IUPAC
- 4-(chloromethyl)benzoic acid
- English name
- 4-(Chloromethyl)benzoic acid
- Molecular formula
- C8H7ClO2
- Molecular weight
- 170.59
Names & synonyms
4-(Chloromethyl)benzoic acid1642-81-5Benzoic acid, 4-(chloromethyl)-alpha-Chloro-p-toluylic acid.alpha.-Chloro-p-toluylic acidEINECS 216-697-1DTXSID80167726NSC 123935RefChem:97402DTXCID4090217216-697-1InChI=1/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11
Show more names
AKOS BBS-00004025RARECHEM AL BO 0358-Chloro-p-toluicacidà-chloro-p-toluic acid4-Chloro-p-toluic acidP-(Chloromethyl)benzoicp-Carboxbenzyl chlorideα-Chloro-p-toluylic acid
OITNBJHJJGMFBN-UHFFFAOYSA-Nalpha-Chloro-p-toluic acid4-Chloromethylbenzoic acidC8H7ClO2MFCD00002568NSC-123935P-(CHLOROMETHYL)BENZOIC ACIDTranexamic Impurity 16
Database identifiers
- CAS
1642-81-5- PubChem CID
- 74234
- DTXSID
DTXSID80167726- ChEMBL
CHEMBL101844- UNII
- CN2K9HR9KV
- EC Number
- 216-697-1
- Nikkaji
- J26.889E
Properties
Computed structural properties
- XLogP
- 2.2
- 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
- 139
Experimental & physicochemical properties
LogP2.12
Physicochemical properties
- Melting point
- 201 · 201-202 °C(lit.)
- Boiling point
- 201 · 201-203 °C
- Density
- 1.315 · 1.315±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 4.11 · 4.11±0.10(Predicted)
- form
- Crystalline Powder
- color
- White to slightly yellow
- Sensitive
- Moisture Sensitive
- BRN
- 1907970 · 1907970
- InChI
- InChI=1S/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
- InChIKey
- OITNBJHJJGMFBN-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(CCl)C=C1
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P233, P260, P264, P271, P280, P284, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P342+P316, P363, P403, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- F
- 19
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29163990
- risk_code
- 34-42/43-36
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS08
- hazard_code
- C
- safety_code
- 26-36/37/39-45-22-27-37/37/39
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314-H334
- Limited Quantities
- 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Chemistry & industry
Applications
Uses4-(Chloromethyl)benzoic acid was used for the synthesis of dihydroxy stilbene derivatives.
Uses4-(Chloromethyl)benzoic acid was used in the synthesis of dihydroxy stilbene derivatives.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
59 records
Compound notes
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