4-[(4-methoxyphenyl)amino]benzene-1-diazonium chloride

• ChemBase ID: 155912
• Molecular Formular: C13H12ClN3O
• Molecular Mass: 261.70688
• Monoisotopic Mass: 261.0668897
• SMILES: COc1ccc(cc1)Nc1ccc(cc1)[N+]#N.[Cl-]
• Canonical SMILES: COc1ccc(cc1)Nc1ccc(cc1)[N+]#N.[Cl-]
• InChI: InChI=1S/C13H12N3O.ClH/c1-17-13-8-6-11(7-9-13)15-10-2-4-12(16-14)5-3-10;/h2-9,15H,1H3;1H/q+1;/p-1
• InChIKey: AAXAHUUIRLOQMB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methoxyphenyl)amino]benzene-1-diazonium chloride
• IUPAC Traditional name: 4-[(4-methoxyphenyl)amino]benzenediazonium chloride
• Synonyms: 4-Amino-4′-methoxydiphenylamine-diazonium chloride; Diazo-4-amino-4′-methoxy-diphenylamine; Variamine blue B salt

Database IDs

• CAS Number: 101-69-9
• EC Number: 202-967-6
• MDL Number: MFCD00031684
• PubChem SID: 24890059; 162250050
• PubChem CID: 160425
• Color Index Number: 37255

CALCULATED PROPERTIES

• Acid pKa: 16.476759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0919938
• LogD (pH = 7.4): 3.0919938
• Log P: 3.0919938
• Molar Refractivity: 86.6535 cm^3
• Polarizability: 24.890417 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: for microscopy (Hist.)
• Empirical Formula (Hill Notation): C13H12ClN3O