2-(4-fluoro-5-methyl-2-nitrophenyl)acetic acid

• ChemBase ID: 53749
• Molecular Formular: C9H8FNO4
• Molecular Mass: 213.1625232
• Monoisotopic Mass: 213.04373596
• SMILES: [N+](=O)(c1c(cc(c(c1)F)C)CC(=O)O)[O-]
• Canonical SMILES: OC(=O)Cc1cc(C)c(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C9H8FNO4/c1-5-2-6(3-9(12)13)8(11(14)15)4-7(5)10/h2,4H,3H2,1H3,(H,12,13)
• InChIKey: LVSYQTSSCMAZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-5-methyl-2-nitrophenyl)acetic acid
• IUPAC Traditional name: (4-fluoro-5-methyl-2-nitrophenyl)acetic acid
• Synonyms: 2-(4-Fluoro-5-methyl-2-nitrophenyl)acetic acid

Database IDs

• MDL Number: MFCD18157661
• PubChem SID: 162058512
• PubChem CID: 53396463

CALCULATED PROPERTIES

• Acid pKa: 3.0469913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21246248
• LogD (pH = 7.4): -1.2616395
• Log P: 2.2071016
• Molar Refractivity: 49.9479 cm^3
• Polarizability: 18.055456 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%