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101-69-9 molecular structure
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4-[(4-methoxyphenyl)amino]benzene-1-diazonium chloride

ChemBase ID: 155912
Molecular Formular: C13H12ClN3O
Molecular Mass: 261.70688
Monoisotopic Mass: 261.0668897
SMILES and InChIs

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

Cite this record

CBID:155912 http://www.chembase.cn/molecule-155912.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
101-69-9
EC Number
202-967-6
MDL Number
MFCD00031684
PubChem SID
24890059
162250050
PubChem CID
160425
Color Index Number
37255

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
94820 external link Add to cart Please log in.
Data Source Data ID
PubChem 160425 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.476759  H Acceptors
H Donor LogD (pH = 5.5) 3.0919938 
LogD (pH = 7.4) 3.0919938  Log P 3.0919938 
Molar Refractivity 86.6535 cm3 Polarizability 24.890417 Å3
Polar Surface Area 49.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
for microscopy (Hist.) expand Show data source
Empirical Formula (Hill Notation)
C13H12ClN3O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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