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7064-32-6 molecular structure
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5-(4-chlorophenyl)-1,2-oxazole

ChemBase ID: 10254
Molecular Formular: C9H6ClNO
Molecular Mass: 179.60304
Monoisotopic Mass: 179.0137915
SMILES and InChIs

SMILES:
c1cnoc1c1ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)c1ccno1
InChI:
InChI=1S/C9H6ClNO/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H
InChIKey:
DLWSAUPFARYKDH-UHFFFAOYSA-N

Cite this record

CBID:10254 http://www.chembase.cn/molecule-10254.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-chlorophenyl)-1,2-oxazole
IUPAC Traditional name
5-(4-chlorophenyl)-1,2-oxazole
Synonyms
5-(4-Chlorophenyl)isoxazole
CAS Number
7064-32-6
MDL Number
MFCD02183533
PubChem SID
160973561
PubChem CID
2735794

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735794 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.50906  LogD (pH = 7.4) 2.5090623 
Log P 2.5090623  Molar Refractivity 47.3185 cm3
Polarizability 19.126165 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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