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117724-64-8 molecular structure
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2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl chloride

ChemBase ID: 98780
Molecular Formular: C6H3ClF3NOS
Molecular Mass: 229.6073296
Monoisotopic Mass: 228.95759706
SMILES and InChIs

SMILES:
s1c(c(C(F)(F)F)nc1C)C(=O)Cl
Canonical SMILES:
Cc1sc(c(n1)C(F)(F)F)C(=O)Cl
InChI:
InChI=1S/C6H3ClF3NOS/c1-2-11-4(6(8,9)10)3(13-2)5(7)12/h1H3
InChIKey:
WNJINNZMSVNKJD-UHFFFAOYSA-N

Cite this record

CBID:98780 http://www.chembase.cn/molecule-98780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl chloride
IUPAC Traditional name
2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl chloride
Synonyms
5-(Chlorocarbonyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole
2-Methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl chloride
CAS Number
117724-64-8
MDL Number
MFCD11845754
PubChem SID
162085145
PubChem CID
14601081

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14601081 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.342154  LogD (pH = 7.4) 2.342154 
Log P 2.342154  Molar Refractivity 42.2076 cm3
Polarizability 15.385327 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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