3-nitro-4-(trifluoromethyl)benzoic acid

• ChemBase ID: 12029
• Molecular Formular: C8H4F3NO4
• Molecular Mass: 235.1168696
• Monoisotopic Mass: 235.00924227
• SMILES: c1(cc(ccc1C(F)(F)F)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H4F3NO4/c9-8(10,11)5-2-1-4(7(13)14)3-6(5)12(15)16/h1-3H,(H,13,14)
• InChIKey: NIWGMOJIGTUDFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-nitro-4-(trifluoromethyl)benzoic acid
• Synonyms: 3-Nitro-4-(trifluoromethyl)benzoic acid; 3-Nitro-4-trifluoromethylbenzoic acid

Database IDs

• CAS Number: 116965-16-3; 320-38-7
• MDL Number: MFCD00274359
• PubChem SID: 160975336
• PubChem CID: 2779015

CALCULATED PROPERTIES

• Acid pKa: 3.4454932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40465108
• LogD (pH = 7.4): -0.942298
• Log P: 2.4486613
• Molar Refractivity: 45.6084 cm^3
• Polarizability: 16.216902 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 97%