methyl 2-(difluoromethyl)benzoate

• ChemBase ID: 61834
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: C(=O)(c1c(cccc1)C(F)F)OC
• Canonical SMILES: COC(=O)c1ccccc1C(F)F
• InChI: InChI=1S/C9H8F2O2/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5,8H,1H3
• InChIKey: KGOFBYAEKGHAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(difluoromethyl)benzoate
• IUPAC Traditional name: methyl 2-(difluoromethyl)benzoate
• Synonyms: 2-Difluoromethyl-benzoic acid methyl ester

Database IDs

• CAS Number: 1018678-48-2
• MDL Number: MFCD16140192
• PubChem SID: 162027573
• PubChem CID: 53435083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3658109
• LogD (pH = 7.4): 2.3658109
• Log P: 2.3658109
• Molar Refractivity: 43.1673 cm^3
• Polarizability: 16.130728 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%