2,4-difluoro-3-methoxybenzamide

• ChemBase ID: 297909
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: COc1c(ccc(c1F)C(=O)N)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N
• InChI: InChI=1S/C8H7F2NO2/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3H,1H3,(H2,11,12)
• InChIKey: LZYPPAZGMZCVGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-3-methoxybenzamide
• IUPAC Traditional name: 2,4-difluoro-3-methoxybenzamide
• Synonyms: 2,4-Difluoro-3-methoxybenzamide; 2,4-二氟-3-甲氧基苯甲酰胺

Database IDs

• MDL Number: MFCD04115931
• PubChem SID: 180683440
• PubChem CID: 5017419

CALCULATED PROPERTIES

• Acid pKa: 12.353897
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95161873
• LogD (pH = 7.4): 0.951623
• Log P: 0.95161873
• Molar Refractivity: 42.0324 cm^3
• Polarizability: 15.272675 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-113°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%