2-methoxy-6-nitrobenzene-1-diazonium chloride

• ChemBase ID: 110453
• Molecular Formular: C7H6ClN3O3
• Molecular Mass: 215.59384
• Monoisotopic Mass: 215.00976875
• SMILES: [Cl-].COc1cccc(c1[N+]#N)[N+](=O)[O-]
• Canonical SMILES: COc1cccc(c1[N+]#N)[N+](=O)[O-].[Cl-]
• InChI: InChI=1S/C7H6N3O3.ClH/c1-13-6-4-2-3-5(10(11)12)7(6)9-8;/h2-4H,1H3;1H/q+1;/p-1
• InChIKey: ICXBNFGEIBTPIR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-nitrobenzene-1-diazonium chloride
• IUPAC Traditional name: 2-methoxy-6-nitrobenzenediazonium chloride
• Synonyms: 2-AMINO-3-NITROANISOLE DIAZOTATE

Database IDs

• PubChem SID: 162106379
• PubChem CID: 44135762

CALCULATED PROPERTIES

• Acid pKa: 19.844332
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5920522
• LogD (pH = 7.4): 1.5920522
• Log P: 1.5920522
• Molar Refractivity: 65.492 cm^3
• Polarizability: 16.159863 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215083

MP Biomedicals Rare Chemical collection