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39238-07-8 molecular structure
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4-(chloromethyl)-2-methyl-1,3-thiazole

ChemBase ID: 86520
Molecular Formular: C5H6ClNS
Molecular Mass: 147.62584
Monoisotopic Mass: 146.99094788
SMILES and InChIs

SMILES:
n1c(scc1CCl)C
Canonical SMILES:
Cc1nc(cs1)CCl
InChI:
InChI=1S/C5H6ClNS/c1-4-7-5(2-6)3-8-4/h3H,2H2,1H3
InChIKey:
AQBBZYVPKBIILN-UHFFFAOYSA-N

Cite this record

CBID:86520 http://www.chembase.cn/molecule-86520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(chloromethyl)-2-methyl-1,3-thiazole
IUPAC Traditional name
4-(chloromethyl)-2-methyl-1,3-thiazole
Synonyms
4-Chloromethyl-2-methyl-thiazole hydrochloride
4-(Chloromethyl)-2-methyl-1,3-thiazole
CAS Number
39238-07-8
77470-53-2
MDL Number
MFCD00051642
MFCD00067725
PubChem SID
162073636
PubChem CID
736341

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4228355  LogD (pH = 7.4) 1.4238049 
Log P 1.4238173  Molar Refractivity 35.0518 cm3
Polarizability 13.589625 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.196 expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% 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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