2,3,4,5-tetrafluorobenzamide

• ChemBase ID: 8043
• Molecular Formular: C7H3F4NO
• Molecular Mass: 193.0984328
• Monoisotopic Mass: 193.0150766
• SMILES: c1(c(c(c(c(c1)F)F)F)F)C(=O)N
• Canonical SMILES: NC(=O)c1cc(F)c(c(c1F)F)F
• InChI: InChI=1S/C7H3F4NO/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H2,12,13)
• InChIKey: XMFMIKSWEJRJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrafluorobenzamide
• IUPAC Traditional name: 2,3,4,5-tetrafluorobenzamide
• Synonyms: 2,3,4,5-Tetrafluorobenzamide; 2,3,4,5-Tetrafluorobenzamide; 2,3,4,5-四氟苯甲酰胺

Database IDs

• CAS Number: 16582-94-8
• MDL Number: MFCD01631457
• PubChem SID: 160971350
• PubChem CID: 2776581

CALCULATED PROPERTIES

• Acid pKa: 11.6019535
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3946941
• LogD (pH = 7.4): 1.3947182
• Log P: 1.3946939
• Molar Refractivity: 36.002 cm^3
• Polarizability: 12.572219 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 97+%