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

• ChemBase ID: 45015
• Molecular Formular: C8H6FNO4
• Molecular Mass: 199.1359432
• Monoisotopic Mass: 199.0280859
• SMILES: c1(c(cc(cc1)[N+](=O)[O-])F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C8H6FNO4/c9-7-4-6(10(13)14)2-1-5(7)3-8(11)12/h1-2,4H,3H2,(H,11,12)
• InChIKey: HKGNZXXYXCKJHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 315228-19-4
• MDL Number: MFCD11041422
• PubChem SID: 162049778
• PubChem CID: 22148808

CALCULATED PROPERTIES

• Acid pKa: 2.8095899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.93886316
• LogD (pH = 7.4): -1.799606
• Log P: 1.6936803
• Molar Refractivity: 44.9067 cm^3
• Polarizability: 16.323385 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.3

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%