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2581-69-3 molecular structure
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4-[2-(4-nitrophenyl)diazen-1-yl]-N-phenylaniline

ChemBase ID: 104952
Molecular Formular: C18H14N4O2
Molecular Mass: 318.32936
Monoisotopic Mass: 318.11167571
SMILES and InChIs

SMILES:
[O-][N+](=O)c1ccc(cc1)/N=N/c1ccc(Nc2ccccc2)cc1
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)/N=N/c1ccc(cc1)Nc1ccccc1
InChI:
InChI=1S/C18H14N4O2/c23-22(24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19H
InChIKey:
YFVXLROHJBSEDW-UHFFFAOYSA-N

Cite this record

CBID:104952 http://www.chembase.cn/molecule-104952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(4-nitrophenyl)diazen-1-yl]-N-phenylaniline
IUPAC Traditional name
disperse orange 1
4-[2-(4-nitrophenyl)diazen-1-yl]-N-phenylaniline
Synonyms
4-(4-Nitrophenylazo)diphenylamine
Disperse Orange 1
DISPERSE ORANGE 1
4-[(4-硝基苯基)偶氮]-N-苯基苯胺
分散橙 1
CAS Number
2581-69-3
EC Number
219-954-6
MDL Number
MFCD00007311
PubChem SID
162091814
24857442
24852726
PubChem CID
17414
Color Index Number
11080

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17414 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.782694  H Acceptors
H Donor LogD (pH = 5.5) 5.7590365 
LogD (pH = 7.4) 5.7590494  Log P 5.7590494 
Molar Refractivity 96.1879 cm3 Polarizability 34.14689 Å3
Polar Surface Area 82.57 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 483 nm expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
JJ9700000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
R:22 expand Show data source
Safety Statements
S:36/37/39 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥96.0% (HPLC) expand Show data source
Dye Content ~15% expand Show data source
Grade
analytical standard, for food analysis expand Show data source
Compostion
Dye content, ~15% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
O2NC6H4N=NC6H4NHC6H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02157877 external link
C.I. 11080
(4-[p-Nitrophenylazo]diphenylamine)
Dye content: ~ 15%
Sigma Aldrich - 212288 external link
Packaging
50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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