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1034566-13-6 molecular structure
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2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde

ChemBase ID: 98781
Molecular Formular: C6H4F3NOS
Molecular Mass: 195.1622696
Monoisotopic Mass: 194.99656941
SMILES and InChIs

SMILES:
s1c(c(C(F)(F)F)nc1C)C=O
Canonical SMILES:
O=Cc1sc(nc1C(F)(F)F)C
InChI:
InChI=1S/C6H4F3NOS/c1-3-10-5(6(7,8)9)4(2-11)12-3/h2H,1H3
InChIKey:
FBQFBBGXQZDOQV-UHFFFAOYSA-N

Cite this record

CBID:98781 http://www.chembase.cn/molecule-98781.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-carbaldehyde
IUPAC Traditional name
2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde
Synonyms
5-Formyl-2-methyl-4-(trifluoromethyl)-1,3-thiazole
2-Methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxaldehyde 97%
2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde
CAS Number
1034566-13-6
MDL Number
MFCD12198128
PubChem SID
162085146
PubChem CID
43811060

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 43811060 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8637433  LogD (pH = 7.4) 1.8637439 
Log P 1.8637439  Molar Refractivity 37.6769 cm3
Polarizability 13.373043 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
Harmful/Irritant 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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