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4771-31-7 molecular structure
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4-(chloromethyl)-2-phenyl-1,3-thiazole hydrochloride

ChemBase ID: 233354
Molecular Formular: C10H9Cl2NS
Molecular Mass: 246.15616
Monoisotopic Mass: 244.98327565
SMILES and InChIs

SMILES:
n1c(scc1CCl)c1ccccc1.Cl
Canonical SMILES:
ClCc1csc(n1)c1ccccc1.Cl
InChI:
InChI=1S/C10H8ClNS.ClH/c11-6-9-7-13-10(12-9)8-4-2-1-3-5-8;/h1-5,7H,6H2;1H
InChIKey:
ZDBDTEMHILGVRM-UHFFFAOYSA-N

Cite this record

CBID:233354 http://www.chembase.cn/molecule-233354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(chloromethyl)-2-phenyl-1,3-thiazole hydrochloride
IUPAC Traditional name
4-(chloromethyl)-2-phenyl-1,3-thiazole hydrochloride
Synonyms
4-(chloromethyl)-2-phenyl-1,3-thiazole hydrochloride
CAS Number
4771-31-7
MDL Number
MFCD07278753
PubChem SID
164289264
PubChem CID
16243675

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-08077 external link Add to cart Please log in.
Data Source Data ID
PubChem 16243675 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3254151  LogD (pH = 7.4) 3.3255215 
Log P 3.325523  Molar Refractivity 65.7127 cm3
Polarizability 22.03096 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
133 - 135°C expand Show data source
Hydrophobicity(logP)
3.146 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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