3-fluoro-2-nitrobenzoic acid

• ChemBase ID: 68500
• Molecular Formular: C7H4FNO4
• Molecular Mass: 185.1093632
• Monoisotopic Mass: 185.01243583
• SMILES: C(=O)(c1c(c(ccc1)F)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1c(F)cccc1C(=O)O
• InChI: InChI=1S/C7H4FNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)
• InChIKey: DTGONJAUUOWYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-nitrobenzoic acid
• IUPAC Traditional name: 3-fluoro-2-nitrobenzoic acid
• Synonyms: 3-Fluoro-2-nitrobenzoic acid; 2-Carboxy-6-fluoronitrobenzene; 3-Fluoro-2-nitrobenzoic acid 99%

Database IDs

• CAS Number: 1000339-51-4
• MDL Number: MFCD07368342
• PubChem SID: 162034231
• PubChem CID: 18915920

CALCULATED PROPERTIES

• Acid pKa: 1.3487784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7229414
• LogD (pH = 7.4): -1.8146489
• Log P: 1.7135148
• Molar Refractivity: 39.8511 cm^3
• Polarizability: 14.515296 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-195°C
• Flash Point: >110°C°C

Safety Information

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

Product Information

• Purity: 95+%; 97%