phenyl 3-(chloromethyl)benzoate

• ChemBase ID: 86484
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: O(c1ccccc1)C(=O)c1cccc(c1)CCl
• Canonical SMILES: ClCc1cccc(c1)C(=O)Oc1ccccc1
• InChI: InChI=1S/C14H11ClO2/c15-10-11-5-4-6-12(9-11)14(16)17-13-7-2-1-3-8-13/h1-9H,10H2
• InChIKey: VWKTXQDBQVTOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 3-(chloromethyl)benzoate
• IUPAC Traditional name: phenyl 3-(chloromethyl)benzoate
• Synonyms: phenyl 3-(chloromethyl)benzoate

Database IDs

• MDL Number: MFCD02090428
• PubChem SID: 162073600
• PubChem CID: 2799038

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2219234
• LogD (pH = 7.4): 4.2219234
• Log P: 4.2219234
• Molar Refractivity: 67.7278 cm^3
• Polarizability: 26.130201 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true