2,3-difluoro-4-methoxybenzamide

• ChemBase ID: 99897
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: Fc1c(ccc(c1F)OC)C(=O)N
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N
• InChI: InChI=1S/C8H7F2NO2/c1-13-5-3-2-4(8(11)12)6(9)7(5)10/h2-3H,1H3,(H2,11,12)
• InChIKey: FOIQVQNWHYZQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-4-methoxybenzamide
• IUPAC Traditional name: 2,3-difluoro-4-methoxybenzamide
• Synonyms: 2,3-Difluoro-4-methoxybenzamide 98%

Database IDs

• CAS Number: 886500-67-0
• MDL Number: MFCD04115983
• PubChem SID: 162086144
• PubChem CID: 3875008

CALCULATED PROPERTIES

• Acid pKa: 12.405381
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95161873
• LogD (pH = 7.4): 0.95162255
• Log P: 0.95161873
• Molar Refractivity: 42.0324 cm^3
• Polarizability: 15.270476 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant