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339018-65-4 molecular structure
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(2-chloro-1,3-thiazol-5-yl)methyl acetate

ChemBase ID: 42123
Molecular Formular: C6H6ClNO2S
Molecular Mass: 191.63534
Monoisotopic Mass: 190.98077712
SMILES and InChIs

SMILES:
c1(ncc(s1)COC(=O)C)Cl
Canonical SMILES:
CC(=O)OCc1cnc(s1)Cl
InChI:
InChI=1S/C6H6ClNO2S/c1-4(9)10-3-5-2-8-6(7)11-5/h2H,3H2,1H3
InChIKey:
LDSPIMTWTUAJDV-UHFFFAOYSA-N

Cite this record

CBID:42123 http://www.chembase.cn/molecule-42123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chloro-1,3-thiazol-5-yl)methyl acetate
IUPAC Traditional name
(2-chloro-1,3-thiazol-5-yl)methyl acetate
Synonyms
(2-Chloro-1,3-thiazol-5-yl)methyl acetate
CAS Number
339018-65-4
MDL Number
MFCD01443869
PubChem SID
162046886
PubChem CID
2764281

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764281 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3522656  LogD (pH = 7.4) 1.352268 
Log P 1.352268  Molar Refractivity 42.0438 cm3
Polarizability 16.557867 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
75 - 80 °C @ 1mm Hg expand Show data source
75-80°C/1mm expand Show data source
Storage Condition
Store under N2 at 4°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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