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71245-23-3 molecular structure
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1-{[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole

ChemBase ID: 158156
Molecular Formular: C14H15Cl2N3O2
Molecular Mass: 328.1938
Monoisotopic Mass: 327.0541321
SMILES and InChIs

SMILES:
CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
Canonical SMILES:
CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
InChI:
InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3
InChIKey:
DWRKFAJEBUWTQM-UHFFFAOYSA-N

Cite this record

CBID:158156 http://www.chembase.cn/molecule-158156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole
IUPAC Traditional name
sonax
Synonyms
Etaconazol
乙环唑
CAS Number
71245-23-3
EC Number
262-107-0
MDL Number
MFCD00078700
Beilstein Number
834090
PubChem SID
162252292
24868958
PubChem CID
91673

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
45471 external link Add to cart Please log in.
Data Source Data ID
PubChem 91673 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8807354  LogD (pH = 7.4) 3.8809524 
Log P 3.8809552  Molar Refractivity 92.2637 cm3
Polarizability 31.309052 Å3 Polar Surface Area 49.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
XZ4610000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C14H15Cl2N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 45471 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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