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27512-72-7 molecular structure
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ethyl 2-(5-chloro-1H-indazol-3-yl)acetate

ChemBase ID: 70395
Molecular Formular: C11H11ClN2O2
Molecular Mass: 238.67024
Monoisotopic Mass: 238.05090528
SMILES and InChIs

SMILES:
C(=O)(Cc1n[nH]c2c1cc(cc2)Cl)OCC
Canonical SMILES:
CCOC(=O)Cc1n[nH]c2c1cc(Cl)cc2
InChI:
InChI=1S/C11H11ClN2O2/c1-2-16-11(15)6-10-8-5-7(12)3-4-9(8)13-14-10/h3-5H,2,6H2,1H3,(H,13,14)
InChIKey:
GLPZEHFBLBYFHN-UHFFFAOYSA-N

Cite this record

CBID:70395 http://www.chembase.cn/molecule-70395.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(5-chloro-1H-indazol-3-yl)acetate
IUPAC Traditional name
ethychlozate
Synonyms
Ethyl 2-(5-chloro-1H-indazol-3-yl)acetate
Ethyl 5-chloro-1H-indazole-3-acetate
Ethychlozate
5-氯-1H-吲唑-3-乙酸乙酯
吲熟酯
CAS Number
27512-72-7
MDL Number
MFCD00056935
PubChem SID
162036114
24860867
PubChem CID
119653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 119653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.296842  H Acceptors
H Donor LogD (pH = 5.5) 2.426646 
LogD (pH = 7.4) 2.4266474  Log P 2.426653 
Molar Refractivity 61.3312 cm3 Polarizability 24.638134 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
RTECS
NK7755000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3263 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H332 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3263 8/PG 3 expand Show data source
Purity
95+% expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C11H11ClN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 34085 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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