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42445-38-5 molecular structure
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2-chloro-4-(4-fluorophenyl)-1,3-thiazole

ChemBase ID: 123631
Molecular Formular: C9H5ClFNS
Molecular Mass: 213.6591032
Monoisotopic Mass: 212.98152607
SMILES and InChIs

SMILES:
n1c(csc1Cl)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)c1csc(n1)Cl
InChI:
InChI=1S/C9H5ClFNS/c10-9-12-8(5-13-9)6-1-3-7(11)4-2-6/h1-5H
InChIKey:
WXAGIWOTZPAABI-UHFFFAOYSA-N

Cite this record

CBID:123631 http://www.chembase.cn/molecule-123631.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-(4-fluorophenyl)-1,3-thiazole
IUPAC Traditional name
2-chloro-4-(4-fluorophenyl)-1,3-thiazole
Synonyms
2-chloro-4-(4-fluorophenyl)thiazole
2-chloro-4-(4-fluorophenyl)-1,3-thiazole
CAS Number
42445-38-5
MDL Number
MFCD08446728
PubChem SID
162217984
PubChem CID
17490806

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17490806 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.72183  LogD (pH = 7.4) 3.7218306 
Log P 3.7218306  Molar Refractivity 51.2729 cm3
Polarizability 20.708345 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.492 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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