4-carbamoylbenzoic acid

• ChemBase ID: 15003
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: C(=O)(c1ccc(C(=O)O)cc1)N
• Canonical SMILES: NC(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)
• InChIKey: JMHSCWJIDIKGNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoylbenzoic acid
• IUPAC Traditional name: 4-carbamoylbenzoic acid
• Synonyms: Terephthalic acid monoamide; 4-Carboxybenzamide; Terephthalic acid monoamide; Terephthalamic acid; 4-Carbamoylbenzoic acid; 4-(aminocarbonyl)benzoic acid

Database IDs

• CAS Number: 6051-43-0
• MDL Number: MFCD02258929
• PubChem SID: 160978310
• PubChem CID: 506057

CALCULATED PROPERTIES

• Acid pKa: 3.752085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2670529
• LogD (pH = 7.4): -2.802281
• Log P: 0.481469
• Molar Refractivity: 42.3926 cm^3
• Polarizability: 15.553666 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >330°C; >340°C; 239 - 241°C
• Hydrophobicity(logP): 0.702

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 90%; 95%; 97%