Basic information
- CAS
73698-70-1- Standard SMILES
CC(=O)Nc1cc(C)cc(C(=O)O)c1C- InChIKey
LIDGACFIPCDVKN-UHFFFAOYSA-N- Molecular formula
- C11H13NO3
- Average molar mass
- 207.23 g/mol
- Monoisotopic mass
- 207.08954328
Names & identifiers
- Preferred name
- Benzoic acid, 3-acetamido-2,5-dimethyl-
- IUPAC
- 3-acetamido-2,5-dimethylbenzoic acid
- English name
- 3-Acetylamino-2,5-dimethylbenzoic acid
- Molecular formula
- C11H13NO3
- Molecular weight
- 207.23
Names & synonyms
73698-70-1BENZOIC ACID, 3-ACETAMIDO-2,5-DIMETHYL-DTXSID00224002RefChem:1079067DTXCID601464933-Acetamido-2,5-dimethylbenzoic acid3-Acetamido-2,5-xylic acid2,5-Dimethyl-3-acetamidobenzoic acidNSC 84313Benzoic acid, 3-(acetylamino)-2,5-dimethyl-NSC84313NCIOpen2_004792
Show more names
3-Acetylamino-2,5-dimethylbenzoic acid
WLN: QVR B1 E1 CMV1NSC-84313EN300-22930114
Database identifiers
- CAS
73698-70-1- PubChem CID
- 52237
- DTXSID
DTXSID00224002- Nikkaji
- J71.597B
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 265
Physicochemical properties
- Boiling point
- 402.9 · 402.9±33.0 °C(Predicted)
- Density
- 1.236 · 1.236±0.06 g/cm3(Predicted)
- pka
- 3.78 · 3.78±0.25(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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