2-(5-fluoro-2-nitrophenyl)acetonitrile

• ChemBase ID: 296132
• Molecular Formular: C8H5FN2O2
• Molecular Mass: 180.1359032
• Monoisotopic Mass: 180.03350563
• SMILES: c1cc(c(cc1F)CC#N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1CC#N)F
• InChI: InChI=1S/C8H5FN2O2/c9-7-1-2-8(11(12)13)6(5-7)3-4-10/h1-2,5H,3H2
• InChIKey: YETOJTGGLXHUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-nitrophenyl)acetonitrile
• IUPAC Traditional name: 2-(5-fluoro-2-nitrophenyl)acetonitrile
• Synonyms: 5-Fluoro-2-nitrophenylacetonitrile; 5-氟-2-硝基苯乙腈

Database IDs

• CAS Number: 3456-75-5
• EC Number: None
• MDL Number: MFCD00039742
• PubChem SID: 180681663
• PubChem CID: 18945

CALCULATED PROPERTIES

• Acid pKa: 10.115326
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7516186
• LogD (pH = 7.4): 1.7507942
• Log P: 1.7516291
• Molar Refractivity: 42.8818 cm^3
• Polarizability: 15.52695 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%