4-fluoro-2-nitrobenzonitrile

• ChemBase ID: 70191
• Molecular Formular: C7H3FN2O2
• Molecular Mass: 166.1093232
• Monoisotopic Mass: 166.01785557
• SMILES: C(#N)c1c(cc(cc1)F)[N+](=O)[O-]
• Canonical SMILES: N#Cc1ccc(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C7H3FN2O2/c8-6-2-1-5(4-9)7(3-6)10(11)12/h1-3H
• InChIKey: MNEAKKQYFSYZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80517-21-1
• MDL Number: MFCD00277447
• PubChem SID: 162035914
• PubChem CID: 2774652

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: 13.860618 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71°C; 69-73°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• 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: false; 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%