2-nitro-4-(trifluoromethyl)benzamide

• ChemBase ID: 99889
• Molecular Formular: C8H5F3N2O3
• Molecular Mass: 234.1321096
• Monoisotopic Mass: 234.02522669
• SMILES: O=C(c1c(cc(cc1)C(F)(F)F)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C(=O)N)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2O3/c9-8(10,11)4-1-2-5(7(12)14)6(3-4)13(15)16/h1-3H,(H2,12,14)
• InChIKey: LIDIBDAQJHIRBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: 2-nitro-4-(trifluoromethyl)benzamide
• Synonyms: 2-Nitro-4-(trifluoromethyl)benzamide; 2-Nitro-4-trifluoromethylbenzamide; 2-硝基-4-三氟甲基苯甲酰胺

Database IDs

• CAS Number: 22227-55-0
• MDL Number: MFCD03093941
• PubChem SID: 162086136; 24878149
• PubChem CID: 2775779

CALCULATED PROPERTIES

• Acid pKa: 12.004059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6417189
• LogD (pH = 7.4): 1.6417284
• Log P: 1.6417187
• Molar Refractivity: 48.4348 cm^3
• Polarizability: 16.636322 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-170 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: CF3C6H3(NO2)CONH2

DETAILS

Sigma Aldrich - 536296

Packaging
1 g in glass bottle