benzyl N-[1-(3-chlorophenyl)cyclopropyl]carbamate

• ChemBase ID: 290510
• Molecular Formular: C17H16ClNO2
• Molecular Mass: 301.76744
• Monoisotopic Mass: 301.08695644
• SMILES: O=C(OCc1ccccc1)NC1(c2cccc(Cl)c2)CC1
• Canonical SMILES: O=C(NC1(CC1)c1cccc(c1)Cl)OCc1ccccc1
• InChI: InChI=1S/C17H16ClNO2/c18-15-8-4-7-14(11-15)17(9-10-17)19-16(20)21-12-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,19,20)
• InChIKey: NTLIQLRJAQUQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[1-(3-chlorophenyl)cyclopropyl]carbamate
• IUPAC Traditional name: benzyl N-[1-(3-chlorophenyl)cyclopropyl]carbamate
• Synonyms: Benzyl (1-(3-chlorophenyl)cyclopropyl)carbamate

Database IDs

• CAS Number: 1255574-39-0
• PubChem SID: 180676041
• PubChem CID: 53216856

CALCULATED PROPERTIES

• Acid pKa: 13.199971
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.255003
• LogD (pH = 7.4): 4.2550025
• Log P: 4.255003
• Molar Refractivity: 82.117 cm^3
• Polarizability: 32.155296 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%