2,6-dichloro-3-nitrobenzonitrile

• ChemBase ID: 41716
• Molecular Formular: C7H2Cl2N2O2
• Molecular Mass: 217.00898
• Monoisotopic Mass: 215.94933267
• SMILES: c1c(c(c(c(c1)[N+](=O)[O-])Cl)C#N)Cl
• Canonical SMILES: N#Cc1c(Cl)ccc(c1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H2Cl2N2O2/c8-5-1-2-6(11(12)13)7(9)4(5)3-10/h1-2H
• InChIKey: NSKVWZIEYFSHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-nitrobenzonitrile
• IUPAC Traditional name: 2,6-dichloro-3-nitrobenzonitrile
• Synonyms: 2,6-Dichloro-3-nitrobenzenecarbonitrile; 2,6-Dichloro-3-nitrobenzonitrile; 2,6-二氯-3-硝基苯甲腈

Database IDs

• CAS Number: 5866-98-8
• EC Number: 000-000-0
• MDL Number: MFCD00051513
• Beilstein Number: 2113045
• PubChem SID: 162046479
• PubChem CID: 4461932

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9774156
• LogD (pH = 7.4): 2.9774156
• Log P: 2.9774156
• Molar Refractivity: 47.7097 cm^3
• Polarizability: 18.047565 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 109 °C; 106-109°C; 106-109°C

Safety Information

• Storage Warning: IRRITANT
• 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: false; 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: >95%; 98%