p-(Cyanovinyl)benzoic acid
Basic information
- CAS
54718-86-4- Standard SMILES
N#C/C=C/c1ccc(C(=O)O)cc1- InChIKey
BAWSWEWUJBUEDV-OWOJBTEDSA-N- Molecular formula
- C10H7NO2
- Average molar mass
- 173.17 g/mol
- Monoisotopic mass
- 173.04767847
Names & identifiers
- Preferred name
- p-(Cyanovinyl)benzoic acid
- IUPAC
- 4-[(E)-2-cyanoethenyl]benzoic acid
Names & synonyms
p-(Cyanovinyl)benzoic acidBenzoic acid, p-(cyanovinyl)-54718-86-4RefChem:857942822-459-3SCHEMBL10458610HMS1538D064-((1E)-2-cyanovinyl)benzoic acidAKOS005158618NCGC00174385-01ST023651
Database identifiers
- CAS
54718-86-4- PubChem CID
- 6180381
- EC Number
- 822-459-3
- Nikkaji
- J3.397.043I
Properties
Computed structural properties
- XLogP
- 2
- 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
- 253
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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