(phenylcarbamoyl)formic acid

• ChemBase ID: 37673
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: C(=O)(C(=O)O)Nc1ccccc1
• Canonical SMILES: O=C(C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C8H7NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)(H,11,12)
• InChIKey: PQJZHMCWDKOPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (phenylcarbamoyl)formic acid
• IUPAC Traditional name: acetic acid, oxo(phenylamino)-
• Synonyms: 2-Anilino-2-oxoacetic acid; N-Phenyloxalamic acid; Anilino(oxo)acetic acid; anilino(oxo)acetic acid

Database IDs

• CAS Number: 500-72-1
• MDL Number: MFCD00020384
• PubChem SID: 161000980
• PubChem CID: 10378

CALCULATED PROPERTIES

• Acid pKa: 2.7374835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5271245
• LogD (pH = 7.4): -2.3283165
• Log P: 1.1705503
• Molar Refractivity: 42.7159 cm^3
• Polarizability: 15.774168 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): -0.085

Safety Information

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

Product Information

• Purity: >95%; 95%
• Empirical Formula (Hill Notation): C8H7NO3

DETAILS

Sigma Aldrich - CBR00319

Other Notes
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Legal Information
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