4-chloro-2-nitrobenzene-1-diazonium

• ChemBase ID: 109839
• Molecular Formular: C6H3ClN3O2+
• Molecular Mass: 184.55992
• Monoisotopic Mass: 183.99137903
• SMILES: [O-][N+](=O)c1cc(Cl)ccc1[N+]#N
• Canonical SMILES: N#[N+]c1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C6H3ClN3O2/c7-4-1-2-5(9-8)6(3-4)10(11)12/h1-3H/q+1
• InChIKey: PKGYYZYRNOVFKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-nitrobenzene-1-diazonium
• IUPAC Traditional name: 4-chloro-2-nitrobenzenediazonium
• Synonyms: p-CHLORO-o-NITROANILINE DIAZOTATE

Database IDs

• CAS Number: 150646-67-6
• PubChem SID: 162095408
• PubChem CID: 84304

CALCULATED PROPERTIES

• Acid pKa: 15.903741
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.353768
• LogD (pH = 7.4): 2.353768
• Log P: 2.353768
• Molar Refractivity: 63.8336 cm^3
• Polarizability: 15.5889015 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212763

MP Biomedicals Rare Chemical collection