2-chloroethyl [(4-methylphenyl)carbamoyl]formate

• ChemBase ID: 57790
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: C(=O)(C(=O)OCCCl)Nc1ccc(cc1)C
• Canonical SMILES: ClCCOC(=O)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C11H12ClNO3/c1-8-2-4-9(5-3-8)13-10(14)11(15)16-7-6-12/h2-5H,6-7H2,1H3,(H,13,14)
• InChIKey: YDRDUAARRDZMQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroethyl [(4-methylphenyl)carbamoyl]formate
• IUPAC Traditional name: 2-chloroethyl [(4-methylphenyl)carbamoyl]formate
• Synonyms: 2-Chloroethyl [(4-methylphenyl)amino](oxo)acetate

Database IDs

• MDL Number: MFCD13248719
• PubChem SID: 162062553
• PubChem CID: 44247280

CALCULATED PROPERTIES

• Polarizability: 23.307905 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.90691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7276874
• LogD (pH = 7.4): 2.7275605
• Log P: 2.727689
• Molar Refractivity: 61.8695 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false