Benzoic acid, 3-amino-2,5-dimethyl-
Basic information
- CAS
60772-68-1- Standard SMILES
Cc1cc(N)c(C)c(C(=O)O)c1- InChIKey
CYETZFOMNAFWSY-UHFFFAOYSA-N- Molecular formula
- C9H11NO2
- Average molar mass
- 165.19 g/mol
- Monoisotopic mass
- 165.07897859
Names & identifiers
- Preferred name
- Benzoic acid, 3-amino-2,5-dimethyl-
- IUPAC
- 3-amino-2,5-dimethylbenzoic acid
- English name
- 3-Amino-2,5-dimethylbenzoic acid
- Molecular formula
- C9H11NO2
- Molecular weight
- 165.19
Names & synonyms
3-Amino-2,5-dimethylbenzoic acid60772-68-12,5-Dimethyl-3-amino-benzoic acidBENZOIC ACID, 3-AMINO-2,5-DIMETHYL-Y26EHD5LUYNSC-82831DTXSID00209596RefChem:1079070DTXCID50132087BRN 2087825NSC82831UNII-Y26EHD5LUY
Show more names
WLN: ZR B1 E1 CVQSCHEMBL11644721CYETZFOMNAFWSY-UHFFFAOYSA-N3-amino- 2,5-dimethylbenzoic acidNSC 82831DA-24322EN300-6474415
Database identifiers
- CAS
60772-68-1- PubChem CID
- 43471
- DTXSID
DTXSID00209596- UNII
- Y26EHD5LUY
- Nikkaji
- J73.831J
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Boiling point
- 351 · 351.0±30.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- pka
- 3.13 · 3.13±0.25(Predicted)
- FDA UNII
- 26 EHD5LUY · Y26EHD5LUY
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Related reactions
3 records
Compound notes
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