pentafluorobenzamide

• ChemBase ID: 6754
• Molecular Formular: C7H2F5NO
• Molecular Mass: 211.088896
• Monoisotopic Mass: 211.00565479
• SMILES: C(=O)(c1c(c(c(c(c1F)F)F)F)F)N
• Canonical SMILES: Fc1c(F)c(C(=O)N)c(c(c1F)F)F
• InChI: InChI=1S/C7H2F5NO/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H2,13,14)
• InChIKey: WPWWHXPRJFDTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorobenzamide
• IUPAC Traditional name: 2,3,4,5,6-pentafluorobenzamide
• Synonyms: 2,3,4,5,6-Pentafluorobenzamide; 2,3,4,5,6-Pentafluorobenzamide; Pentafluorobenzamide 99%; 2,3,4,5,6-五氟苯甲酰胺

Database IDs

• CAS Number: 652-31-3
• EC Number: 211-488-1
• MDL Number: MFCD00007971
• PubChem SID: 160970061
• PubChem CID: 69547

CALCULATED PROPERTIES

• Acid pKa: 10.252423
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5374026
• LogD (pH = 7.4): 1.5379392
• Log P: 1.5373958
• Molar Refractivity: 36.2184 cm^3
• Polarizability: 12.581064 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-149 °C(lit.); 146-149°C; 150°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; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• 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, Gloves

Product Information

• Purity: 99%
• Linear Formula: C6F5CONH2

DETAILS

Sigma Aldrich - 103756

Packaging
5 g in glass bottle