4-(3-Phenylprop-2-enoylamino)benzoic acid
Basic information
- CAS
54057-59-9- Standard SMILES
O=C(C=Cc1ccccc1)Nc1ccc(C(=O)O)cc1- InChIKey
NLLZCFFEAPFEJG-UHFFFAOYSA-N- Molecular formula
- C16H13NO3
- Average molar mass
- 267.28 g/mol
- Monoisotopic mass
- 267.08954328
Names & identifiers
- Preferred name
- 4-(3-Phenylprop-2-enoylamino)benzoic acid
- IUPAC
- 4-(3-phenylprop-2-enoylamino)benzoic acid
- English name
- 4-Cinnamamidobenzoic acid
- Molecular formula
- C16H13NO3
- Molecular weight
- 267.28
Names & synonyms
4-(3-phenylprop-2-enoylamino)benzoic acidMFCD00591946Enamine_002316SCHEMBL2848898DTXSID20354178AKOS0307501374-(3-phenylprop-2-enamido)benzoic acidDB-0025694-Cinnamamidobenzoic acid4-(3-phenylacrylamido)benzoic acid4-[(1-oxo-3-phenylprop-2-enyl)amino]benzoic acid4-[(1-Oxo-3-phenyl-2-propen-1-yl)amino]benzoic acid
Show more names
Benzoic acid, 4-[(1-oxo-3-phenyl-2-propen-1-yl)amino]-
Database identifiers
- CAS
54057-59-9- PubChem CID
- 765803
- DTXSID
DTXSID20354178
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 364
Physicochemical properties
- Boiling point
- 538.1 · 538.1±50.0 °C(Predicted)
- Density
- 1.31 · 1.310±0.06 g/cm3(Predicted)
- pka
- 4.29 · 4.29±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
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
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
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Compound notes
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