2-(dimethylcarbamoyl)benzoic acid

• ChemBase ID: 272686
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(c1c(C(=O)O)cccc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C10H11NO3/c1-11(2)9(12)7-5-3-4-6-8(7)10(13)14/h3-6H,1-2H3,(H,13,14)
• InChIKey: MMJYFEBZBADSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylcarbamoyl)benzoic acid
• IUPAC Traditional name: 2-(dimethylcarbamoyl)benzoic acid
• Synonyms: N,N-Dimethylphthalamic acid; 2-(Dimethylcarbamoyl)benzoic acid; 2-(dimethylcarbamoyl)benzoic acid

Database IDs

• CAS Number: 20320-37-0
• MDL Number: MFCD01755760
• PubChem SID: 164328596
• PubChem CID: 348589

CALCULATED PROPERTIES

• Acid pKa: 3.6583188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.910258
• LogD (pH = 7.4): -2.3929715
• Log P: 0.92882115
• Molar Refractivity: 52.186 cm^3
• Polarizability: 19.208504 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.615

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 97%