2,6-dichlorophenyl 2-(chloromethyl)benzoate

• ChemBase ID: 81040
• Molecular Formular: C14H9Cl3O2
• Molecular Mass: 315.57906
• Monoisotopic Mass: 313.96681257
• SMILES: O(c1c(cccc1Cl)Cl)C(=O)c1ccccc1CCl
• Canonical SMILES: ClCc1ccccc1C(=O)Oc1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H9Cl3O2/c15-8-9-4-1-2-5-10(9)14(18)19-13-11(16)6-3-7-12(13)17/h1-7H,8H2
• InChIKey: LRALKXSTQWUUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichlorophenyl 2-(chloromethyl)benzoate
• IUPAC Traditional name: 2,6-dichlorophenyl 2-(chloromethyl)benzoate
• Synonyms: 2,6-dichlorophenyl 2-(chloromethyl)benzoate

Database IDs

• MDL Number: MFCD00113816
• PubChem SID: 162068159
• PubChem CID: 2776879

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4300127
• LogD (pH = 7.4): 5.4300127
• Log P: 5.4300127
• Molar Refractivity: 77.3374 cm^3
• Polarizability: 29.981369 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false