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89808-76-4 molecular structure
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5-(3-chlorophenyl)-1,3-oxazole

ChemBase ID: 91789
Molecular Formular: C9H6ClNO
Molecular Mass: 179.60304
Monoisotopic Mass: 179.0137915
SMILES and InChIs

SMILES:
n1coc(c1)c1cc(ccc1)Cl
Canonical SMILES:
Clc1cccc(c1)c1cnco1
InChI:
InChI=1S/C9H6ClNO/c10-8-3-1-2-7(4-8)9-5-11-6-12-9/h1-6H
InChIKey:
NJVHPUNGYNOCQN-UHFFFAOYSA-N

Cite this record

CBID:91789 http://www.chembase.cn/molecule-91789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-chlorophenyl)-1,3-oxazole
IUPAC Traditional name
5-(3-chlorophenyl)-1,3-oxazole
Synonyms
5-(3-Chlorophenyl)-1,3-oxazole 98%
CAS Number
89808-76-4
MDL Number
MFCD00084974
PubChem SID
162078488
PubChem CID
2735797

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2735797 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0864027  LogD (pH = 7.4) 2.0864084 
Log P 2.0864084  Molar Refractivity 46.5859 cm3
Polarizability 19.121712 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
46-48°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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