5-fluoro-2-nitrobenzonitrile

• ChemBase ID: 94400
• Molecular Formular: C7H3FN2O2
• Molecular Mass: 166.1093232
• Monoisotopic Mass: 166.01785557
• SMILES: Fc1cc(c(cc1)[N+](=O)[O-])C#N
• Canonical SMILES: N#Cc1cc(F)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H3FN2O2/c8-6-1-2-7(10(11)12)5(3-6)4-9/h1-3H
• InChIKey: VCEQYKYTIDJWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-nitrobenzonitrile
• IUPAC Traditional name: 5-fluoro-2-nitrobenzonitrile
• Synonyms: 5-Fluoro-2-nitrobenzonitrile; 5-Fluoro-2-nitrobenzonitrile; 2-Cyano-4-fluoronitrobenzene; 5-Fluoro-2-nitrobenzonitrile 98%; 5-氟-2-硝基苯腈

Database IDs

• CAS Number: 50594-78-0
• MDL Number: MFCD01632196
• PubChem SID: 162081054
• PubChem CID: 3756467

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9120281
• LogD (pH = 7.4): 1.9120281
• Log P: 1.9120281
• Molar Refractivity: 38.3165 cm^3
• Polarizability: 13.860554 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-105°C; 84-88°C
• Hydrophobicity(logP): 1.161

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 97%; 98%