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914348-80-4 molecular structure
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2-(4-fluorophenyl)-1,3-thiazole-5-carbaldehyde

ChemBase ID: 66265
Molecular Formular: C10H6FNOS
Molecular Mass: 207.2241432
Monoisotopic Mass: 207.01541304
SMILES and InChIs

SMILES:
s1c(ncc1C=O)c1ccc(cc1)F
Canonical SMILES:
O=Cc1cnc(s1)c1ccc(cc1)F
InChI:
InChI=1S/C10H6FNOS/c11-8-3-1-7(2-4-8)10-12-5-9(6-13)14-10/h1-6H
InChIKey:
FPMAURQPBMLMSS-UHFFFAOYSA-N

Cite this record

CBID:66265 http://www.chembase.cn/molecule-66265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-fluorophenyl)-1,3-thiazole-5-carbaldehyde
IUPAC Traditional name
2-(4-fluorophenyl)-1,3-thiazole-5-carbaldehyde
Synonyms
2-(4-Fluorophenyl)thiazole-5-carbaldehyde
CAS Number
914348-80-4
MDL Number
MFCD05864658
PubChem SID
162032004
PubChem CID
45036823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45036823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6444287  LogD (pH = 7.4) 2.6444523 
Log P 2.6444526  Molar Refractivity 62.9525 cm3
Polarizability 19.980854 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
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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