2-[2-(chloromethyl)phenyl]ethyl 4-chlorobenzoate

• ChemBase ID: 84802
• Molecular Formular: C16H14Cl2O2
• Molecular Mass: 309.18716
• Monoisotopic Mass: 308.03708505
• SMILES: O=C(c1ccc(cc1)Cl)OCCc1ccccc1CCl
• Canonical SMILES: ClCc1ccccc1CCOC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H14Cl2O2/c17-11-14-4-2-1-3-12(14)9-10-20-16(19)13-5-7-15(18)8-6-13/h1-8H,9-11H2
• InChIKey: IQWIETJWPGBTHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(chloromethyl)phenyl]ethyl 4-chlorobenzoate
• IUPAC Traditional name: 2-[2-(chloromethyl)phenyl]ethyl 4-chlorobenzoate
• Synonyms: 2-(chloromethyl)phenethyl 4-chlorobenzoate

Database IDs

• MDL Number: MFCD01570892
• PubChem SID: 162071918
• PubChem CID: 2794929

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1811438
• LogD (pH = 7.4): 5.1811438
• Log P: 5.1811438
• Molar Refractivity: 82.1226 cm^3
• Polarizability: 31.716066 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false