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33629-47-9 molecular structure
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N-(butan-2-yl)-4-tert-butyl-2,6-dinitroaniline

ChemBase ID: 158379
Molecular Formular: C14H21N3O4
Molecular Mass: 295.33424
Monoisotopic Mass: 295.15320617
SMILES and InChIs

SMILES:
CCC(C)Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]
Canonical SMILES:
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C
InChI:
InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3
InChIKey:
SPNQRCTZKIBOAX-UHFFFAOYSA-N

Cite this record

CBID:158379 http://www.chembase.cn/molecule-158379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(butan-2-yl)-4-tert-butyl-2,6-dinitroaniline
IUPAC Traditional name
butralin
Synonyms
N-sec-Butyl-4-tert-butyl-2,6-dinitroaniline
Butralin
N-仲丁基-4-叔丁基-2,6-二硝基苯胺
仲丁灵
CAS Number
33629-47-9
EC Number
251-607-4
MDL Number
MFCD00128046
Beilstein Number
2947948
PubChem SID
162252515
24862501
PubChem CID
36565

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
36528 external link Add to cart Please log in.
Data Source Data ID
PubChem 36565 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.865657  H Acceptors
H Donor LogD (pH = 5.5) 4.816952 
LogD (pH = 7.4) 4.816813  Log P 4.816954 
Molar Refractivity 83.2585 cm3 Polarizability 29.894932 Å3
Polar Surface Area 103.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
BW9500000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
63-22-36-50/53 expand Show data source
Safety Statements
26-36/37-60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319-H341-H410 expand Show data source
GHS Precautionary statements
P273-P281-P305 + P351 + P338-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C14H21N3O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36528 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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