[(4-methylphenyl)carbamoyl]formic acid

• ChemBase ID: 37686
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=O)(C(=O)O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(C(=O)O)Nc1ccc(cc1)C
• InChI: InChI=1S/C9H9NO3/c1-6-2-4-7(5-3-6)10-8(11)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
• InChIKey: COJGVNSLWDCUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methylphenyl)carbamoyl]formic acid
• IUPAC Traditional name: [(4-methylphenyl)carbamoyl]formic acid
• Synonyms: [(4-Methylphenyl)amino](oxo)acetic acid

Database IDs

• CAS Number: 42868-89-3
• MDL Number: MFCD00209417
• PubChem SID: 161000993
• PubChem CID: 2305480

CALCULATED PROPERTIES

• Acid pKa: 2.8939779
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.87641406
• LogD (pH = 7.4): -1.8021691
• Log P: 1.6839718
• Molar Refractivity: 47.7571 cm^3
• Polarizability: 17.527336 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.414

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%