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82701-58-4 molecular structure
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2-({4-[2-(2-chloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)ethyl 2-methylprop-2-enoate

ChemBase ID: 151625
Molecular Formular: C20H21ClN4O4
Molecular Mass: 416.85814
Monoisotopic Mass: 416.12513285
SMILES and InChIs

SMILES:
CCN(CCOC(=O)C(=C)C)c1ccc(cc1)/N=N/c1ccc(cc1Cl)[N+](=O)[O-]
Canonical SMILES:
CCN(c1ccc(cc1)/N=N/c1ccc(cc1Cl)[N+](=O)[O-])CCOC(=O)C(=C)C
InChI:
InChI=1S/C20H21ClN4O4/c1-4-24(11-12-29-20(26)14(2)3)16-7-5-15(6-8-16)22-23-19-10-9-17(25(27)28)13-18(19)21/h5-10,13H,2,4,11-12H2,1,3H3
InChIKey:
UJXGDBTUUWCZLZ-UHFFFAOYSA-N

Cite this record

CBID:151625 http://www.chembase.cn/molecule-151625.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({4-[2-(2-chloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)ethyl 2-methylprop-2-enoate
IUPAC Traditional name
2-({4-[2-(2-chloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)ethyl 2-methylprop-2-enoate
Synonyms
Disperse Red 13 methacrylate
分散红 13 甲基丙烯酸酯
CAS Number
82701-58-4
EC Number
280-012-2
MDL Number
MFCD04040790
PubChem SID
162245776
24880568
PubChem CID
5146818

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
570451 external link Add to cart Please log in.
Data Source Data ID
PubChem 5146818 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five false  H Acceptors
H Donor LogD (pH = 5.5) 6.5238733 
LogD (pH = 7.4) 6.524216  Log P 6.5242205 
Molar Refractivity 116.1323 cm3 Polarizability 41.766815 Å3
Polar Surface Area 100.08 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
66-71 °C(lit.) expand Show data source
Absorption Wavelength
λmax 204 nm expand Show data source
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
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C20H21ClN4O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 570451 external link
General description
NLO material
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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