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

• ChemBase ID: 22433
• Molecular Formular: C8H6FNO4
• Molecular Mass: 199.1359432
• Monoisotopic Mass: 199.0280859
• SMILES: C(=O)(Cc1c(ccc(c1)[N+](=O)[O-])F)O
• Canonical SMILES: OC(=O)Cc1cc(ccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C8H6FNO4/c9-7-2-1-6(10(13)14)3-5(7)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: IDWINSICBKJFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 195609-18-8
• MDL Number: MFCD04091773
• PubChem SID: 160985740
• PubChem CID: 849359

CALCULATED PROPERTIES

• Acid pKa: 2.9456758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.818142
• LogD (pH = 7.4): -1.7870154
• Log P: 1.6936803
• Molar Refractivity: 43.9025 cm^3
• Polarizability: 16.322779 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-150°C

Safety Information

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

Product Information

• Purity: 98%