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36094-04-9 molecular structure
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2-phenyl-1,3-thiazole-4-carbonyl chloride

ChemBase ID: 80676
Molecular Formular: C10H6ClNOS
Molecular Mass: 223.67874
Monoisotopic Mass: 222.9858625
SMILES and InChIs

SMILES:
n1c(c2ccccc2)scc1C(=O)Cl
Canonical SMILES:
ClC(=O)c1csc(n1)c1ccccc1
InChI:
InChI=1S/C10H6ClNOS/c11-9(13)8-6-14-10(12-8)7-4-2-1-3-5-7/h1-6H
InChIKey:
ZZFOIDMEHXGBKS-UHFFFAOYSA-N

Cite this record

CBID:80676 http://www.chembase.cn/molecule-80676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenyl-1,3-thiazole-4-carbonyl chloride
IUPAC Traditional name
2-phenyl-1,3-thiazole-4-carbonyl chloride
Synonyms
2-Phenyl-1,3-thiazole-4-carbonyl chloride
CAS Number
36094-04-9
MDL Number
MFCD02681968
PubChem SID
162067796
PubChem CID
2776472

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776472 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2335699  LogD (pH = 7.4) 3.2335718 
Log P 3.2335718  Molar Refractivity 67.1107 cm3
Polarizability 22.162485 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99-102°C expand Show data source
Storage Warning
Corrosive/Moisture Sensitive 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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