3-fluoro-4-nitroaniline

• ChemBase ID: 22278
• Molecular Formular: C6H5FN2O2
• Molecular Mass: 156.1145032
• Monoisotopic Mass: 156.03350563
• SMILES: c1c(c(cc(c1)N)F)[N+](=O)[O-]
• Canonical SMILES: Nc1ccc(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C6H5FN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2
• InChIKey: KKQPNAPYVIIXFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-nitroaniline
• IUPAC Traditional name: 3-fluoro-4-nitroaniline
• Synonyms: 3-Fluoro-4-nitroaniline; 4-Amino-2-fluoronitrobenzene; 3-Fluoro-4-nitroaniline; 3-氟-4-硝基苯胺, 97%

Database IDs

• CAS Number: 2369-13-3
• EC Number: 219-130-6
• MDL Number: MFCD03412239
• PubChem SID: 160985585
• PubChem CID: 75401

CALCULATED PROPERTIES

• Acid pKa: 18.907871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.227001
• LogD (pH = 7.4): 1.227006
• Log P: 1.227006
• Molar Refractivity: 37.2953 cm^3
• Polarizability: 13.162789 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-157°C(dec); 158-162°C; 158-162°C; 159 - 163°C
• Hydrophobicity(logP): 1.199

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 95%; 97%