2,6-difluoro-3-nitrobenzonitrile

• ChemBase ID: 8970
• Molecular Formular: C7H2F2N2O2
• Molecular Mass: 184.0997864
• Monoisotopic Mass: 184.00843375
• SMILES: c1cc(c(c(c1F)C#N)F)[N+](=O)[O-]
• Canonical SMILES: N#Cc1c(F)ccc(c1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H2F2N2O2/c8-5-1-2-6(11(12)13)7(9)4(5)3-10/h1-2H
• InChIKey: JQHDRFKDZHGEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-nitrobenzonitrile
• IUPAC Traditional name: 2,6-difluoro-3-nitrobenzonitrile
• Synonyms: 3-Cyano-2,4-difluoronitrobenzene; 2,6-Difluoro-3-nitrobenzonitrile 98%; 2,6-Difluoro-3-nitrobenzonitrile; 2,6-Difluoro-3-nitrobenzonitrile; 2,6-二氟-3-硝基苯甲腈

Database IDs

• CAS Number: 143879-77-0
• MDL Number: MFCD00042254
• Beilstein Number: 5431828
• PubChem SID: 160972277
• PubChem CID: 2737030

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0547302
• LogD (pH = 7.4): 2.0547302
• Log P: 2.0547302
• Molar Refractivity: 38.5329 cm^3
• Polarizability: 13.739964 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C; 50-54°C; 51-54°C
• Hydrophobicity(logP): 1.304

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-45-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%