5-nitro-2-(trifluoromethyl)benzoic acid

• ChemBase ID: 292035
• Molecular Formular: C8H4F3NO4
• Molecular Mass: 235.1168696
• Monoisotopic Mass: 235.00924227
• SMILES: OC(=O)c1c(ccc(c1)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: OC(=O)c1cc(ccc1C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H4F3NO4/c9-8(10,11)6-2-1-4(12(15)16)3-5(6)7(13)14/h1-3H,(H,13,14)
• InChIKey: XBARJDIECXHLTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 5-nitro-2-(trifluoromethyl)benzoic acid
• Synonyms: 5-Nitro-2-(trifluoromethyl)benzoic acid

Database IDs

• CAS Number: 847547-06-2
• MDL Number: MFCD13185777
• PubChem SID: 180677566
• PubChem CID: 59853718

CALCULATED PROPERTIES

• Acid pKa: 2.5126534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4295542
• LogD (pH = 7.4): -1.0621674
• Log P: 2.4486613
• Molar Refractivity: 45.6084 cm^3
• Polarizability: 16.216848 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%