Basic information
- CAS
942935-79-7- Standard SMILES
N#CCc1ccc(Br)cc1C(=O)O- InChIKey
VALHJXKXJMDQTK-UHFFFAOYSA-N- Molecular formula
- C9H6BrNO2
- Average molar mass
- 240.05 g/mol
- Monoisotopic mass
- 238.95819
Names & identifiers
- Preferred name
- 5-Bromo-2-(cyanomethyl)benzoic acid
- IUPAC
- 5-bromo-2-(cyanomethyl)benzoic acid
- English name
- 5-BroMo-2-(cyanoMethyl)benzoic acid
- Molecular formula
- C9H6BrNO2
- Molecular weight
- 240.05
Names & synonyms
5-bromo-2-(cyanomethyl)benzoic acid942935-79-7SCHEMBL3968538VALHJXKXJMDQTK-UHFFFAOYSA-N5-bromo-2-(cyanomethyl)benzoicacid5-Bromo-2-cyanomethyl-benzoic acidMFCD22491974BS-33265Benzoic acid, 5-bromo-2-(cyanomethyl)-
Database identifiers
- CAS
942935-79-7- PubChem CID
- 57799748
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 245
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers3 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
Related reactions
2 records
Compound notes
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