2-chloro-4-fluorophenyl 4-(chloromethyl)benzoate

• ChemBase ID: 95309
• Molecular Formular: C14H9Cl2FO2
• Molecular Mass: 299.1244632
• Monoisotopic Mass: 297.99636311
• SMILES: O(c1ccc(cc1Cl)F)C(=O)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)C(=O)Oc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H9Cl2FO2/c15-8-9-1-3-10(4-2-9)14(18)19-13-6-5-11(17)7-12(13)16/h1-7H,8H2
• InChIKey: UOOAJXVSMXHMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluorophenyl 4-(chloromethyl)benzoate
• IUPAC Traditional name: 2-chloro-4-fluorophenyl 4-(chloromethyl)benzoate
• Synonyms: 2-chloro-4-fluorophenyl 4-(chloromethyl)benzoate

Database IDs

• MDL Number: MFCD00116761
• PubChem SID: 162081959
• PubChem CID: 2779547

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.96867
• LogD (pH = 7.4): 4.96867
• Log P: 4.96867
• Molar Refractivity: 72.749 cm^3
• Polarizability: 27.780365 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true