2,3-dichloro-6-nitrobenzonitrile

• ChemBase ID: 67344
• Molecular Formular: C7H2Cl2N2O2
• Molecular Mass: 217.00898
• Monoisotopic Mass: 215.94933267
• SMILES: C(#N)c1c(c(ccc1[N+](=O)[O-])Cl)Cl
• Canonical SMILES: N#Cc1c(ccc(c1Cl)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H2Cl2N2O2/c8-5-1-2-6(11(12)13)4(3-10)7(5)9/h1-2H
• InChIKey: RDFDRMZYAXQLRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-6-nitrobenzonitrile
• IUPAC Traditional name: 2,3-dichloro-6-nitrobenzonitrile
• Synonyms: 2,3-Dichloro-6-nitrobenzonitrile; 5,6-Dichloro-2-nitrobenzonitrile; 2-Cyano-3,4-dichloronitrobenzene; 2,3-Dichloro-6-nitrobenzonitrile 95+%; 2,3-Dichloro-6-nitrobenzonitrile; 2,3-二氯-6-硝基苯甲腈

Database IDs

• CAS Number: 2112-22-3
• MDL Number: MFCD00728596
• PubChem SID: 24874496; 162033079
• PubChem CID: 2736020

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: 18.03216 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Brown Solid
• Melting Point: 84-86°C; 93-96 °C(lit.); 93-96°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: Cl2C6H2(NO2)CN

DETAILS

Sigma Aldrich - 525596

Packaging
10 g in glass bottle

Toronto Research Chemicals - D435610

Anagrelide intermediate.

REFERENCES

• Oliver, K., et al.: Brain Res., 867, 131 (2000)
• Corbett, D., et al.: Bioorg. Med. Chem. Lett., 15, 4014 (2000)
• Wesolowska, A., et al.: Eur. J. Pharmacol., 555, 43 (2000)