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145701-21-9 molecular structure
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N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

ChemBase ID: 156483
Molecular Formular: C13H10Cl2FN5O3S
Molecular Mass: 406.2196032
Monoisotopic Mass: 404.98654379
SMILES and InChIs

SMILES:
CCOc1nc(cc2n1nc(n2)S(=O)(=O)Nc1c(cccc1Cl)Cl)F
Canonical SMILES:
CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1Cl
InChI:
InChI=1S/C13H10Cl2FN5O3S/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h3-6,20H,2H2,1H3
InChIKey:
QNXAVFXEJCPCJO-UHFFFAOYSA-N

Cite this record

CBID:156483 http://www.chembase.cn/molecule-156483.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
IUPAC Traditional name
N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
Synonyms
N-(2,6-Dichlorophenyl)-5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
Diclosulam
N-(2,6-二氯苯基)-5-乙氧基-7-氟[1,2,4]三唑[1,5-c]嘧啶-2-磺酰胺
双氯磺草胺
CAS Number
145701-21-9
MDL Number
MFCD04972567
PubChem SID
24860663
162250621
PubChem CID
3081304

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
33968 external link Add to cart Please log in.
Data Source Data ID
PubChem 3081304 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.762826  H Acceptors
H Donor LogD (pH = 5.5) 3.760803 
LogD (pH = 7.4) 3.7447178  Log P 3.761013 
Molar Refractivity 101.2517 cm3 Polarizability 34.57296 Å3
Polar Surface Area 98.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
218-221 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C13H10Cl2FN5O3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 33968 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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