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60207-31-0 molecular structure
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1-{[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole

ChemBase ID: 157361
Molecular Formular: C12H11Cl2N3O2
Molecular Mass: 300.14064
Monoisotopic Mass: 299.02283197
SMILES and InChIs

SMILES:
c1cc(c(cc1Cl)Cl)C1(OCCO1)Cn1cncn1
Canonical SMILES:
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1
InChI:
InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2
InChIKey:
AKNQMEBLVAMSNZ-UHFFFAOYSA-N

Cite this record

CBID:157361 http://www.chembase.cn/molecule-157361.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole
IUPAC Traditional name
azaconazole
Synonyms
1-[2-(2,4-Dichlorophenyl)-1,3-dioxolan-2-ylmethyl]-1H-1,2,4-triazole
Azaconazole
1-[2-(2,4-二氯苯基)-1,3-二氧戊环-2-基甲基]-1H-1,2,4-三唑
氧环唑
CAS Number
60207-31-0
EC Number
262-102-3
MDL Number
MFCD00865600
PubChem SID
162251498
24860815
PubChem CID
43233

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
34045 external link Add to cart Please log in.
Data Source Data ID
PubChem 43233 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.941638  LogD (pH = 7.4) 2.941855 
Log P 2.9418578  Molar Refractivity 83.3209 cm3
Polarizability 27.661537 Å3 Polar Surface Area 49.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
XZ4605000 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
1 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
46 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, Faceshields, Gloves expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C12H11Cl2N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 34045 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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