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5301-02-0 molecular structure
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5-(chloromethyl)-3-(4-chlorophenyl)-1,2-oxazole

ChemBase ID: 41658
Molecular Formular: C10H7Cl2NO
Molecular Mass: 228.07468
Monoisotopic Mass: 226.99046921
SMILES and InChIs

SMILES:
n1c(cc(o1)CCl)c1ccc(cc1)Cl
Canonical SMILES:
ClCc1onc(c1)c1ccc(cc1)Cl
InChI:
InChI=1S/C10H7Cl2NO/c11-6-9-5-10(13-14-9)7-1-3-8(12)4-2-7/h1-5H,6H2
InChIKey:
NSPBTJFAUPZOHK-UHFFFAOYSA-N

Cite this record

CBID:41658 http://www.chembase.cn/molecule-41658.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)-3-(4-chlorophenyl)-1,2-oxazole
IUPAC Traditional name
5-(chloromethyl)-3-(4-chlorophenyl)-1,2-oxazole
Synonyms
5-(Chloromethyl)-3-(4-chlorophenyl)isoxazole
CAS Number
5301-02-0
MDL Number
MFCD01935947
PubChem SID
162046421
PubChem CID
2764056

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764056 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4821544  LogD (pH = 7.4) 3.4821548 
Log P 3.4821548  Molar Refractivity 56.8134 cm3
Polarizability 22.792974 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
103 - 105 °C expand Show data source
103-105°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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