2-carbamoylbenzoic acid

• ChemBase ID: 52543
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: C(=O)(c1c(C(=O)N)cccc1)O
• Canonical SMILES: OC(=O)c1ccccc1C(=O)N
• InChI: InChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)
• InChIKey: CYMRPDYINXWJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-carbamoylbenzoic acid
• IUPAC Traditional name: phthalamic acid
• Synonyms: Phthalamic acid; Phthalamic acid; 2-Carboxybenzamide; 邻氨甲酰苯甲酸

Database IDs

• CAS Number: 88-97-1
• EC Number: 201-871-1
• MDL Number: MFCD00025476
• Beilstein Number: 1868205
• PubChem SID: 162057306; 24879599
• PubChem CID: 6957

CALCULATED PROPERTIES

• Acid pKa: 3.6715581
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3448497
• LogD (pH = 7.4): -2.8352544
• Log P: 0.481469
• Molar Refractivity: 42.3926 cm^3
• Polarizability: 15.555891 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-143 °C(lit.); 140-143°C; 140-143°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Linear Formula: H2NC(O)C6H4CO2H

DETAILS

Sigma Aldrich - 556998

Packaging
5 g in glass bottle