[(3-chloro-4-cyanophenyl)carbamoyl]formic acid

• ChemBase ID: 265235
• Molecular Formular: C9H5ClN2O3
• Molecular Mass: 224.6006
• Monoisotopic Mass: 223.99886971
• SMILES: C(=O)(C(=O)O)Nc1cc(c(C#N)cc1)Cl
• Canonical SMILES: N#Cc1ccc(cc1Cl)NC(=O)C(=O)O
• InChI: InChI=1S/C9H5ClN2O3/c10-7-3-6(2-1-5(7)4-11)12-8(13)9(14)15/h1-3H,(H,12,13)(H,14,15)
• InChIKey: KRCZWNYFBSUMLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chloro-4-cyanophenyl)carbamoyl]formic acid
• IUPAC Traditional name: [(3-chloro-4-cyanophenyl)carbamoyl]formic acid
• Synonyms: [(3-chloro-4-cyanophenyl)carbamoyl]formic acid

Database IDs

• MDL Number: MFCD12171706
• PubChem SID: 164321145
• PubChem CID: 43444982

CALCULATED PROPERTIES

• Acid pKa: 1.4594045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7961619
• LogD (pH = 7.4): -1.8973215
• Log P: 1.6306912
• Molar Refractivity: 53.2423 cm^3
• Polarizability: 19.609404 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 0.739

Product Information

• Purity: 95%