methyl 2,3-difluorobenzoate

• ChemBase ID: 100894
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: Fc1cccc(c1F)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1F)F
• InChI: InChI=1S/C8H6F2O2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,1H3
• InChIKey: FMTHVBOWAILEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-difluorobenzoate
• IUPAC Traditional name: methyl 2,3-difluorobenzoate
• Synonyms: Methyl 2,3-difluorobenzoate

Database IDs

• MDL Number: MFCD06203674
• PubChem SID: 162087825
• PubChem CID: 2782927

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2621267
• LogD (pH = 7.4): 2.2621267
• Log P: 2.2621267
• Molar Refractivity: 38.5161 cm^3
• Polarizability: 14.277967 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable