2-[2-nitro-4-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 41177
• Molecular Formular: C9H6F3NO4
• Molecular Mass: 249.1434496
• Monoisotopic Mass: 249.02489234
• SMILES: c1c(ccc(c1[N+](=O)[O-])CC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C9H6F3NO4/c10-9(11,12)6-2-1-5(3-8(14)15)7(4-6)13(16)17/h1-2,4H,3H2,(H,14,15)
• InChIKey: DUDZAZPWJFTDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-nitro-4-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [2-nitro-4-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 4-(Carboxymethyl)-3-nitrobenzotrifluoride; 2-(Carboxymethyl)-5-(trifluoromethyl)nitrobenzene; 2-Nitro-4-(trifluoromethyl)phenylacetic acid 97%; 2-[2-Nitro-4-(trifluoromethyl)phenyl]acetic acid

Database IDs

• CAS Number: 1735-91-7
• MDL Number: MFCD00091534
• PubChem SID: 162045940
• PubChem CID: 74433

CALCULATED PROPERTIES

• Acid pKa: 3.126056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08239377
• LogD (pH = 7.4): -1.0287436
• Log P: 2.4288268
• Molar Refractivity: 50.664 cm^3
• Polarizability: 17.993961 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C; 146 - 148 °C; 146-148°C
• Hydrophobicity(logP): 1.96

Safety Information

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

Product Information

• Purity: >95%; 95%