4-(Allylamino)benzoic acid
Basic information
- CAS
53624-18-3- Standard SMILES
C=CCNc1ccc(C(=O)O)cc1- InChIKey
KAAMYCLKDWDNNY-UHFFFAOYSA-N- Molecular formula
- C10H11NO2
- Average molar mass
- 177.2 g/mol
- Monoisotopic mass
- 177.07897859
Names & identifiers
- Preferred name
- 4-(Allylamino)benzoic acid
- IUPAC
- 4-(prop-2-enylamino)benzoic acid
- English name
- 4-(Allylamino)benzoic acid
- Molecular formula
- C10H11NO2
- Molecular weight
- 177.2
Names & synonyms
4-(allylamino)benzoic acid53624-18-34-(prop-2-enylamino)benzoic acidMFCD022528224-Allylamino-benzoic acid4-(allylamino)benzoicacidNSC138298Benzoic acid,4-(2-propen-1-ylamino)-4-allylaminobenzoic acid4-(allylamino) benzoic acidOprea1_411324Oprea1_736741
Show more names
OTAVA-BB 0109150023UKRORGSYN-BB BBV-182216Benzoic acid, 4-(2-propen-1-ylamino)-4-(allylamino)benzoic acid(SALTDATA: FREE)
MLS000555109SCHEMBL877744F3095-3188CHEMBL1477346DTXSID60300674KAAMYCLKDWDNNY-UHFFFAOYSA-NHMS1679I08HMS2532K13
Database identifiers
- CAS
53624-18-3- PubChem CID
- 283473
- DTXSID
DTXSID60300674- ChEMBL
CHEMBL1477346
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- storage temp.
- 2 · 2-8°C, protect from light, stored under nitrogen
- Appearance
- Off-white to yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-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
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Suppliers
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Related reactions
1 records
Compound notes
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