2-[2-(chloromethyl)phenyl]ethyl 2-bromobenzoate

• ChemBase ID: 84810
• Molecular Formular: C16H14BrClO2
• Molecular Mass: 353.63816
• Monoisotopic Mass: 351.98656937
• SMILES: O=C(c1ccccc1Br)OCCc1c(cccc1)CCl
• Canonical SMILES: ClCc1ccccc1CCOC(=O)c1ccccc1Br
• InChI: InChI=1S/C16H14BrClO2/c17-15-8-4-3-7-14(15)16(19)20-10-9-12-5-1-2-6-13(12)11-18/h1-8H,9-11H2
• InChIKey: MFXFKWUJUXRMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(chloromethyl)phenyl]ethyl 2-bromobenzoate
• IUPAC Traditional name: 2-[2-(chloromethyl)phenyl]ethyl 2-bromobenzoate
• Synonyms: 2-(chloromethyl)phenethyl 2-bromobenzoate

Database IDs

• MDL Number: MFCD01570909
• PubChem SID: 162071926
• PubChem CID: 2794933

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.345852
• LogD (pH = 7.4): 5.345852
• Log P: 5.345852
• Molar Refractivity: 84.9406 cm^3
• Polarizability: 32.607826 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false