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325744-41-0 molecular structure
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5-(chloromethyl)-3-(4-methoxyphenyl)-1,2-oxazole

ChemBase ID: 41660
Molecular Formular: C11H10ClNO2
Molecular Mass: 223.6556
Monoisotopic Mass: 223.04000625
SMILES and InChIs

SMILES:
n1c(cc(o1)CCl)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)c1noc(c1)CCl
InChI:
InChI=1S/C11H10ClNO2/c1-14-9-4-2-8(3-5-9)11-6-10(7-12)15-13-11/h2-6H,7H2,1H3
InChIKey:
UAVKQZLQYPVICE-UHFFFAOYSA-N

Cite this record

CBID:41660 http://www.chembase.cn/molecule-41660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)-3-(4-methoxyphenyl)-1,2-oxazole
IUPAC Traditional name
5-(chloromethyl)-3-(4-methoxyphenyl)-1,2-oxazole
Synonyms
5-(Chloromethyl)-3-(4-methoxyphenyl)isoxazole
CAS Number
325744-41-0
MDL Number
MFCD01935948
PubChem SID
162046423
PubChem CID
2764058

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764058 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7204385  LogD (pH = 7.4) 2.720439 
Log P 2.720439  Molar Refractivity 58.4718 cm3
Polarizability 23.431942 Å3 Polar Surface Area 35.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
81 - 83 °C expand Show data source
81-83°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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