2-[5-methoxy-2-nitro-4-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 45139
• Molecular Formular: C10H8F3NO5
• Molecular Mass: 279.1694296
• Monoisotopic Mass: 279.03545702
• SMILES: c1(C(F)(F)F)cc([N+](=O)[O-])c(cc1OC)CC(=O)O
• Canonical SMILES: COc1cc(CC(=O)O)c(cc1C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C10H8F3NO5/c1-19-8-2-5(3-9(15)16)7(14(17)18)4-6(8)10(11,12)13/h2,4H,3H2,1H3,(H,15,16)
• InChIKey: GGDGHKVAGZZOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methoxy-2-nitro-4-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [5-methoxy-2-nitro-4-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 2-[5-methoxy-2-nitro-4-(trifluoromethyl)phenyl]acetic acid; 2-[5-Methoxy-2-nitro-4-(trifluoromethyl)phenyl]-acetic acid

Database IDs

• CAS Number: 1190198-33-4
• MDL Number: MFCD12922677
• PubChem SID: 162049902
• PubChem CID: 45588320

CALCULATED PROPERTIES

• Acid pKa: 3.1651444
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.03881017
• LogD (pH = 7.4): -1.1802193
• Log P: 2.2711556
• Molar Refractivity: 57.1272 cm^3
• Polarizability: 20.551752 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193 °C; 191-193°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%