3,4-difluorobenzamide

• ChemBase ID: 9049
• Molecular Formular: C7H5F2NO
• Molecular Mass: 157.1175064
• Monoisotopic Mass: 157.03392023
• SMILES: c1c(c(cc(c1)C(=O)N)F)F
• Canonical SMILES: NC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C7H5F2NO/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H2,10,11)
• InChIKey: CMWOHNIHUBDEAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluorobenzamide
• IUPAC Traditional name: 3,4-difluorobenzamide
• Synonyms: 3,4-Difluorobenzamide; 3,4-Difluorobenzamide 97%; 3,4-Difluorobenzamide; 3,4-二氟苯甲酰胺

Database IDs

• CAS Number: 85118-04-3
• EC Number: 285-656-8
• MDL Number: MFCD00015549
• Beilstein Number: 4177621
• PubChem SID: 160972356; 24880295
• PubChem CID: 522832

CALCULATED PROPERTIES

• Acid pKa: 13.7088785
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1092895
• LogD (pH = 7.4): 1.1092901
• Log P: 1.10929
• Molar Refractivity: 35.5692 cm^3
• Polarizability: 12.703942 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C; 129-133 °C(lit.); 132-134°C; 134°C
• Hydrophobicity(logP): 1.098

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: F2C6H3C(O)NH2

DETAILS

Sigma Aldrich - 566381

Packaging
5 g in glass bottle