(4-bromophenyl)methyl chloroformate

• ChemBase ID: 244740
• Molecular Formular: C8H6BrClO2
• Molecular Mass: 249.48904
• Monoisotopic Mass: 247.92396911
• SMILES: C(=O)(OCc1ccc(Br)cc1)Cl
• Canonical SMILES: ClC(=O)OCc1ccc(cc1)Br
• InChI: InChI=1S/C8H6BrClO2/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2
• InChIKey: GRSFXTWVHXJJQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromophenyl)methyl chloroformate
• IUPAC Traditional name: (4-bromophenyl)methyl chloroformate
• Synonyms: (4-bromophenyl)methyl chloroformate

Database IDs

• MDL Number: MFCD17013537
• PubChem SID: 164300650
• PubChem CID: 13292929

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4225008
• LogD (pH = 7.4): 3.4225008
• Log P: 3.4225008
• Molar Refractivity: 50.3612 cm^3
• Polarizability: 19.62898 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.191

Product Information

• Purity: 95%