2-(3-fluoro-2-nitrophenyl)acetic acid

• ChemBase ID: 290236
• Molecular Formular: C8H6FNO4
• Molecular Mass: 199.1359432
• Monoisotopic Mass: 199.0280859
• SMILES: O=C(O)Cc1cccc(F)c1[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cc1cccc(c1[N+](=O)[O-])F
• InChI: InChI=1S/C8H6FNO4/c9-6-3-1-2-5(4-7(11)12)8(6)10(13)14/h1-3H,4H2,(H,11,12)
• InChIKey: ZHQHUGDDYSPNTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-2-nitrophenyl)acetic acid
• IUPAC Traditional name: (3-fluoro-2-nitrophenyl)acetic acid
• Synonyms: 2-(3-Fluoro-2-nitrophenyl)acetic acid

Database IDs

• CAS Number: 872141-25-8
• MDL Number: MFCD13192267
• PubChem SID: 180675767
• PubChem CID: 24824213

CALCULATED PROPERTIES

• Acid pKa: 2.9733887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79308707
• LogD (pH = 7.4): -1.7839863
• Log P: 1.6936803
• Molar Refractivity: 43.9025 cm^3
• Polarizability: 16.324493 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%