2,5-difluorobenzamide

• ChemBase ID: 9046
• Molecular Formular: C7H5F2NO
• Molecular Mass: 157.1175064
• Monoisotopic Mass: 157.03392023
• SMILES: c1(ccc(c(c1)C(=O)N)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C7H5F2NO/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H2,10,11)
• InChIKey: BJKWHAILFUUIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluorobenzamide
• IUPAC Traditional name: 2,5-difluorobenzamide
• Synonyms: 2,5-Difluorobenzamide 97%; 2,5-Difluorobenzamide; 2,5-Difluorobenzamide; 2,5-二氟苯甲酰胺

Database IDs

• CAS Number: 85118-03-2
• EC Number: 285-655-2
• MDL Number: MFCD00015548
• Beilstein Number: 1946240
• PubChem SID: 160972353
• PubChem CID: 522831

CALCULATED PROPERTIES

• Acid pKa: 12.17024
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.10929
• LogD (pH = 7.4): 1.1092966
• Log P: 1.10929
• Molar Refractivity: 35.5692 cm^3
• Polarizability: 12.708243 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114°C; 114-116°C; 116°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 98%