2,3-difluorobenzamide

• ChemBase ID: 9048
• Molecular Formular: C7H5F2NO
• Molecular Mass: 157.1175064
• Monoisotopic Mass: 157.03392023
• SMILES: c1cc(c(c(c1)C(=O)N)F)F
• Canonical SMILES: NC(=O)c1cccc(c1F)F
• InChI: InChI=1S/C7H5F2NO/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H2,10,11)
• InChIKey: DDAINDMVKSETGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluorobenzamide
• IUPAC Traditional name: 2,3-difluorobenzamide
• Synonyms: 2,3-Difluorobenzamide 97%; 2,3-Difluorobenzamide; 2,3-Difluorobenzamide; 2,3-二氟苯甲酰胺

Database IDs

• CAS Number: 18355-75-4
• MDL Number: MFCD00061137
• Beilstein Number: 2965250
• PubChem SID: 24880994; 160972355
• PubChem CID: 140373

CALCULATED PROPERTIES

• Acid pKa: 12.243247
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.10929
• LogD (pH = 7.4): 1.1092955
• Log P: 1.10929
• Molar Refractivity: 35.5692 cm^3
• Polarizability: 12.705911 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-119 °C(lit.); 115-117°C; 115-117°C

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: 97%
• Empirical Formula (Hill Notation): C7H5F2NO

DETAILS

Sigma Aldrich - 579491

Packaging
5 g in glass bottle