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

• ChemBase ID: 84791
• Molecular Formular: C16H15ClO2
• Molecular Mass: 274.7421
• Monoisotopic Mass: 274.0760574
• SMILES: O=C(c1ccccc1)OCCc1c(cccc1)CCl
• Canonical SMILES: ClCc1ccccc1CCOC(=O)c1ccccc1
• InChI: InChI=1S/C16H15ClO2/c17-12-15-9-5-4-6-13(15)10-11-19-16(18)14-7-2-1-3-8-14/h1-9H,10-12H2
• InChIKey: ROPIKNICZPOGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01570868
• PubChem SID: 162071907
• PubChem CID: 2794926

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5770993
• LogD (pH = 7.4): 4.5770993
• Log P: 4.5770993
• Molar Refractivity: 77.3178 cm^3
• Polarizability: 29.833551 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true