2,4-dichloro-3,5-dinitrobenzonitrile

• ChemBase ID: 109187
• Molecular Formular: C7HCl2N3O4
• Molecular Mass: 262.00654
• Monoisotopic Mass: 260.93441089
• SMILES: [O-][N+](=O)c1c(Cl)c(c(Cl)c(c1)C#N)[N+](=O)[O-]
• Canonical SMILES: N#Cc1cc([N+](=O)[O-])c(c(c1Cl)[N+](=O)[O-])Cl
• InChI: InChI=1S/C7HCl2N3O4/c8-5-3(2-10)1-4(11(13)14)6(9)7(5)12(15)16/h1H
• InChIKey: XBOQCIVRIFOJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3,5-dinitrobenzonitrile
• IUPAC Traditional name: 2,4-dichloro-3,5-dinitrobenzonitrile
• Synonyms: 2,4-DICHLORO-3,5-DINITROBENZONITRILE

Database IDs

• CAS Number: 1930-71-8
• PubChem SID: 162094513
• PubChem CID: 98751

CALCULATED PROPERTIES

• Acid pKa: 18.379604
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9173996
• LogD (pH = 7.4): 2.9173996
• Log P: 2.9173996
• Molar Refractivity: 56.0386 cm^3
• Polarizability: 20.205692 Å^3
• Polar Surface Area: 115.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210140

MP Biomedicals Rare Chemical collection