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19044-88-3 molecular structure
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4-(dipropylamino)-3,5-dinitrobenzene-1-sulfonamide

ChemBase ID: 130316
Molecular Formular: C12H18N4O6S
Molecular Mass: 346.35952
Monoisotopic Mass: 346.09470532
SMILES and InChIs

SMILES:
CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]
Canonical SMILES:
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC
InChI:
InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
InChIKey:
UNAHYJYOSSSJHH-UHFFFAOYSA-N

Cite this record

CBID:130316 http://www.chembase.cn/molecule-130316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(dipropylamino)-3,5-dinitrobenzene-1-sulfonamide
IUPAC Traditional name
oryzalin
Synonyms
Oryzalin
Oryzalin
氨磺乐灵
CAS Number
19044-88-3
EC Number
242-777-0
MDL Number
MFCD00078725
Beilstein Number
2177305
PubChem SID
162224595
24899223
24862262
PubChem CID
29393
KEGG ID
C18877
Wikipedia Title
Oryzalin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.904349  H Acceptors
H Donor LogD (pH = 5.5) 2.3259344 
LogD (pH = 7.4) 2.324747  Log P 2.3259494 
Molar Refractivity 85.8391 cm3 Polarizability 31.749483 Å3
Polar Surface Area 155.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
WO9350000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
51/53 expand Show data source
Safety Statements
60 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Empirical Formula (Hill Notation)
C12H18N4O6S expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36182 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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