ethyl N-(4-chlorophenyl)carbamate

• ChemBase ID: 52081
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: N(C(=O)OCC)c1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C9H10ClNO2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: WSKXXIMERYQVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(4-chlorophenyl)carbamate
• IUPAC Traditional name: ethyl N-(4-chlorophenyl)carbamate
• Synonyms: N-(p-Chlorophenyl)urethane

Database IDs

• CAS Number: 2621-80-9
• MDL Number: MFCD00018570
• PubChem SID: 162056844
• PubChem CID: 17496

CALCULATED PROPERTIES

• Acid pKa: 13.03079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7911
• LogD (pH = 7.4): 2.791099
• Log P: 2.7911
• Molar Refractivity: 52.098 cm^3
• Polarizability: 19.638443 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false