benzyl N-(3-chloropropyl)carbamate

• ChemBase ID: 248657
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C(=O)(OCc1ccccc1)NCCCCl
• Canonical SMILES: ClCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H14ClNO2/c12-7-4-8-13-11(14)15-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)
• InChIKey: SDZIOSZETONVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(3-chloropropyl)carbamate
• IUPAC Traditional name: benzyl N-(3-chloropropyl)carbamate
• Synonyms: benzyl N-(3-chloropropyl)carbamate

Database IDs

• PubChem SID: 164304567
• PubChem CID: 19702972

CALCULATED PROPERTIES

• Acid pKa: 14.949365
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2616017
• LogD (pH = 7.4): 2.2616014
• Log P: 2.2616017
• Molar Refractivity: 59.8075 cm^3
• Polarizability: 23.268717 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C
• Hydrophobicity(logP): 2.531

Product Information

• Purity: 95%