3-fluoro-4-nitrobenzoic acid

• ChemBase ID: 11950
• Molecular Formular: C7H4FNO4
• Molecular Mass: 185.1093632
• Monoisotopic Mass: 185.01243583
• SMILES: c1cc(cc(c1[N+](=O)[O-])F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H4FNO4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,(H,10,11)
• InChIKey: WVZBIQSKLXJFNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-nitrobenzoic acid
• IUPAC Traditional name: 3-fluoro-4-nitrobenzoic acid
• Synonyms: 3-fluoro-4-nitrobenzenecarboxylic acid; 3-Fluoro-4-nitrobenzoic acid; 3-Fluoro-4-nitrobenzoic acid; 3-Fluoro-4-nitrobenzoic acid 99%; 3-氟-4-硝基苯甲酸

Database IDs

• CAS Number: 403-21-4
• EC Number: None
• MDL Number: MFCD01862092
• PubChem SID: 160975257
• PubChem CID: 230653

CALCULATED PROPERTIES

• Acid pKa: 2.855947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8783703
• LogD (pH = 7.4): -1.7758783
• Log P: 1.7135148
• Molar Refractivity: 39.8511 cm^3
• Polarizability: 14.511992 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-176°C; 173-176°C; 174 - 175 °C; 174-175°C
• Flash Point: >110°C
• Hydrophobicity(logP): 1.682

Safety Information

• Storage Warning: IRRITANT; 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%; 95%; 97%; 98%; 98+%