2-nitro-5-(trifluoromethoxy)benzoic acid

• ChemBase ID: 95122
• Molecular Formular: C8H4F3NO5
• Molecular Mass: 251.1162696
• Monoisotopic Mass: 251.00415689
• SMILES: OC(=O)c1c(ccc(c1)OC(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1cc(ccc1[N+](=O)[O-])OC(F)(F)F
• InChI: InChI=1S/C8H4F3NO5/c9-8(10,11)17-4-1-2-6(12(15)16)5(3-4)7(13)14/h1-3H,(H,13,14)
• InChIKey: GQEIKAXUKWLVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-5-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 2-nitro-5-(trifluoromethoxy)benzoic acid
• Synonyms: 2-Carboxy-4-(trifluoromethoxy)nitrobenzene; 2-Nitro-5-(trifluoromethoxy)benzoic acid 99%; 2-Nitro-5-(trifluoromethoxy)benzoic acid

Database IDs

• CAS Number: 189359-65-7
• MDL Number: MFCD08741392
• PubChem SID: 162081772
• PubChem CID: 21904613

CALCULATED PROPERTIES

• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.3518608
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.43393594
• LogD (pH = 7.4): -0.5262299
• Log P: 3.0019245
• Molar Refractivity: 42.705 cm^3
• Polarizability: 17.036592 Å^3

PROPERTIES

Physical Property

• Melting Point: 97.8-98.5°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%