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903130-38-1 molecular structure
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2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde

ChemBase ID: 97639
Molecular Formular: C5H2F3NOS
Molecular Mass: 181.1356896
Monoisotopic Mass: 180.98091935
SMILES and InChIs

SMILES:
s1c(cnc1C(F)(F)F)C=O
Canonical SMILES:
O=Cc1cnc(s1)C(F)(F)F
InChI:
InChI=1S/C5H2F3NOS/c6-5(7,8)4-9-1-3(2-10)11-4/h1-2H
InChIKey:
SDTOCBWWASQPSN-UHFFFAOYSA-N

Cite this record

CBID:97639 http://www.chembase.cn/molecule-97639.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde
IUPAC Traditional name
2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde
Synonyms
5-Formyl-2-(trifluoromethyl)-1,3-thiazole
2-(Trifluoromethyl)-1,3-thiazole-5-carboxaldehyde
CAS Number
903130-38-1
MDL Number
MFCD08448192
PubChem SID
162084230
PubChem CID
17750413

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC48419 external link Add to cart Please log in.
Data Source Data ID
PubChem 17750413 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7323736  LogD (pH = 7.4) 1.7323737 
Log P 1.7323737  Molar Refractivity 33.0854 cm3
Polarizability 11.706912 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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