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

• ChemBase ID: 66862
• Molecular Formular: C8H6FNO4
• Molecular Mass: 199.1359432
• Monoisotopic Mass: 199.0280859
• SMILES: C(=O)(Cc1c(ccc(c1)F)[N+](=O)[O-])O
• Canonical SMILES: OC(=O)Cc1cc(F)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H6FNO4/c9-6-1-2-7(10(13)14)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: HOWBVGXZCYNPOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-nitrophenyl)acetic acid
• IUPAC Traditional name: (5-fluoro-2-nitrophenyl)acetic acid
• Synonyms: 5-Fluoro-2-nitrophenylacetic acid; (5-Fluoro-2-nitrophenyl)acetic acid; 5-氟-2-硝基苯乙酸

Database IDs

• CAS Number: 29640-98-0
• MDL Number: MFCD07787601
• PubChem SID: 162032598
• PubChem CID: 10397854

CALCULATED PROPERTIES

• Acid pKa: 2.9473488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8166335
• LogD (pH = 7.4): -1.7868375
• Log P: 1.6936803
• Molar Refractivity: 43.9025 cm^3
• Polarizability: 16.323137 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-156°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%