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767628-89-7 molecular structure
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4-(chloromethyl)-1,3-oxazole

ChemBase ID: 288391
Molecular Formular: C4H4ClNO
Molecular Mass: 117.53366
Monoisotopic Mass: 116.99814143
SMILES and InChIs

SMILES:
ClCc1cocn1
Canonical SMILES:
ClCc1cocn1
InChI:
InChI=1S/C4H4ClNO/c5-1-4-2-7-3-6-4/h2-3H,1H2
InChIKey:
VUCSUGAHPSQTLD-UHFFFAOYSA-N

Cite this record

CBID:288391 http://www.chembase.cn/molecule-288391.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(chloromethyl)-1,3-oxazole
IUPAC Traditional name
4-(chloromethyl)-1,3-oxazole
Synonyms
4-(Chloromethyl)oxazole
4-(CHLOROMETHYL)-1,3-OXAZOLE
CAS Number
767628-89-7
PubChem SID
180673922
PubChem CID
21698161

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21698161 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5838502  LogD (pH = 7.4) 0.58385116 
Log P 0.58385116  Molar Refractivity 26.1121 cm3
Polarizability 10.077577 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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