2-nitro-5-(2,2,2-trifluoroethoxy)benzoic acid

• ChemBase ID: 258582
• Molecular Formular: C9H6F3NO5
• Molecular Mass: 265.1428496
• Monoisotopic Mass: 265.01980696
• SMILES: c1(c([N+](=O)[O-])ccc(c1)OCC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H6F3NO5/c10-9(11,12)4-18-5-1-2-7(13(16)17)6(3-5)8(14)15/h1-3H,4H2,(H,14,15)
• InChIKey: QSHUFKNNGQXTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-5-(2,2,2-trifluoroethoxy)benzoic acid
• IUPAC Traditional name: 2-nitro-5-(2,2,2-trifluoroethoxy)benzoic acid
• Synonyms: 2-nitro-5-(2,2,2-trifluoroethoxy)benzoic acid

Database IDs

• MDL Number: MFCD09740636
• PubChem SID: 164314492
• PubChem CID: 16793811

CALCULATED PROPERTIES

• Acid pKa: 2.0447223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.82167476
• LogD (pH = 7.4): -1.1547936
• Log P: 2.368238
• Molar Refractivity: 52.5522 cm^3
• Polarizability: 18.78566 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.588

Product Information

• Purity: 95%