2,6-difluorobenzamide

• ChemBase ID: 9047
• Molecular Formular: C7H5F2NO
• Molecular Mass: 157.1175064
• Monoisotopic Mass: 157.03392023
• SMILES: NC(=O)c1c(F)cccc1F
• Canonical SMILES: NC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C7H5F2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
• InChIKey: AVRQBXVUUXHRMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluorobenzamide
• IUPAC Traditional name: 2,6-difluorobenzamide
• Synonyms: 2,6-Difluorobenzamide; 2,6-Difluorobenzamide 97%; 2,6-Difluorobenzamide; 2,6-二氟苯甲酰胺

Database IDs

• CAS Number: 18063-03-1
• EC Number: 241-972-8
• MDL Number: MFCD00007972
• Beilstein Number: 2047480
• PubChem SID: 24857034; 160972354
• PubChem CID: 87439

CALCULATED PROPERTIES

• Acid pKa: 11.274421
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1092906
• LogD (pH = 7.4): 1.1093417
• Log P: 1.10929
• Molar Refractivity: 35.5692 cm^3
• Polarizability: 12.709185 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148 °C(lit.); 145-148°C; 145-148°C; 145-149 °C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: CV4355050
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H332-H335; H332-H315-H319-H335-H303
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); 97%; 98%; 98+%
• Grade: purum
• Impurities: ≤1% water
• Linear Formula: F2C6H3C(O)NH2

DETAILS

Sigma Aldrich - 282278

Packaging
10, 50 g in poly bottle