2,2-difluoroethyl benzoate

• ChemBase ID: 180304
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: C(=O)(OCC(F)F)c1ccccc1
• Canonical SMILES: FC(COC(=O)c1ccccc1)F
• InChI: InChI=1S/C9H8F2O2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5,8H,6H2
• InChIKey: LFGCKENFPIPABN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoroethyl benzoate
• IUPAC Traditional name: 2,2-difluoroethyl benzoate
• Synonyms: Benzoic acid,1-(difluoromethyl)-methyl ester

Database IDs

• CAS Number: 1018678-48-2
• PubChem SID: 164236214
• PubChem CID: 56972251

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4430585
• LogD (pH = 7.4): 2.4430585
• Log P: 2.4430585
• Molar Refractivity: 42.6437 cm^3
• Polarizability: 16.14084 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true