2-methyl-4-nitrobenzene-1-diazonium chloride

• ChemBase ID: 107558
• Molecular Formular: C7H6ClN3O2
• Molecular Mass: 199.59444
• Monoisotopic Mass: 199.01485413
• SMILES: [Cl-].Cc1c(ccc(c1)[N+](=O)[O-])[N+]#N
• Canonical SMILES: N#[N+]c1ccc(cc1C)[N+](=O)[O-].[Cl-]
• InChI: InChI=1S/C7H6N3O2.ClH/c1-5-4-6(10(11)12)2-3-7(5)9-8;/h2-4H,1H3;1H/q+1;/p-1
• InChIKey: URSQNFXHTCCZET-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-nitrobenzene-1-diazonium chloride
• IUPAC Traditional name: 2-methyl-4-nitrobenzenediazonium chloride
• Synonyms: 2-AMINO-4-NITROTOLUENE DIAZOTATE

Database IDs

• PubChem SID: 162106056
• PubChem CID: 12454331

CALCULATED PROPERTIES

• Acid pKa: 17.555714
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.263145
• LogD (pH = 7.4): 2.263145
• Log P: 2.263145
• Molar Refractivity: 64.07 cm^3
• Polarizability: 15.342163 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204157

MP Biomedicals Rare Chemical collection