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339104-67-5 molecular structure
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1-{3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl}ethan-1-one

ChemBase ID: 42372
Molecular Formular: C12H10ClNO2S
Molecular Mass: 267.7313
Monoisotopic Mass: 267.01207725
SMILES and InChIs

SMILES:
c1(ncc(s1)COc1cc(C(=O)C)ccc1)Cl
Canonical SMILES:
Clc1ncc(s1)COc1cccc(c1)C(=O)C
InChI:
InChI=1S/C12H10ClNO2S/c1-8(15)9-3-2-4-10(5-9)16-7-11-6-14-12(13)17-11/h2-6H,7H2,1H3
InChIKey:
RFQDYUIPLDLTSP-UHFFFAOYSA-N

Cite this record

CBID:42372 http://www.chembase.cn/molecule-42372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl}ethan-1-one
IUPAC Traditional name
1-{3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl}ethanone
Synonyms
1-{3-[(2-Chloro-1,3-thiazol-5-yl)methoxy]phenyl}-1-ethanone
CAS Number
339104-67-5
MDL Number
MFCD01568812
PubChem SID
162047135
PubChem CID
2764387

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764387 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.951203  H Acceptors
H Donor LogD (pH = 5.5) 2.8029394 
LogD (pH = 7.4) 2.8029418  Log P 2.8029418 
Molar Refractivity 67.555 cm3 Polarizability 25.988638 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)
Melting Point
80 - 82 °C expand Show data source
80-82°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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