3-chlorobenzene-1-diazonium

• ChemBase ID: 109088
• Molecular Formular: C6H4ClN2+
• Molecular Mass: 139.56236
• Monoisotopic Mass: 139.00630082
• SMILES: Clc1cc(ccc1)[N+]#N
• Canonical SMILES: N#[N+]c1cccc(c1)Cl
• InChI: InChI=1S/C6H4ClN2/c7-5-2-1-3-6(4-5)9-8/h1-4H/q+1
• InChIKey: BXXPSNZVGJRRDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorobenzene-1-diazonium
• IUPAC Traditional name: 3-chlorobenzenediazonium
• Synonyms: m-CHLOROANILINE DIAZOTATE

Database IDs

• CAS Number: 17333-84-5
• PubChem SID: 162094493
• PubChem CID: 87059

CALCULATED PROPERTIES

• Acid pKa: 18.707872
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.413784
• LogD (pH = 7.4): 2.413784
• Log P: 2.413784
• Molar Refractivity: 56.5089 cm^3
• Polarizability: 13.5387535 Å^3
• Polar Surface Area: 28.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• Risk Statements: R:25
• Safety Statements: S:28-36/37/39-45-53

DETAILS

MP Biomedicals - 05209810

MP Biomedicals Rare Chemical collection