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86685-95-2 molecular structure
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3-(3-chlorophenyl)-1,2-oxazol-5-amine

ChemBase ID: 42759
Molecular Formular: C9H7ClN2O
Molecular Mass: 194.61768
Monoisotopic Mass: 194.02469053
SMILES and InChIs

SMILES:
c1c(noc1N)c1cc(Cl)ccc1
Canonical SMILES:
Clc1cccc(c1)c1noc(c1)N
InChI:
InChI=1S/C9H7ClN2O/c10-7-3-1-2-6(4-7)8-5-9(11)13-12-8/h1-5H,11H2
InChIKey:
LSTPIZJDZXGQFB-UHFFFAOYSA-N

Cite this record

CBID:42759 http://www.chembase.cn/molecule-42759.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-chlorophenyl)-1,2-oxazol-5-amine
IUPAC Traditional name
3-(3-chlorophenyl)-1,2-oxazol-5-amine
Synonyms
3-(3-Chlorophenyl)-5-isoxazolamine
3-(3-Chlorophenyl)isoxazol-5-amine
1-Chloro-3-(5-amino-1,2-oxazol-3-yl)benzene
5-Amino-3-(3-chlorophenyl)isoxazole
CAS Number
86685-95-2
MDL Number
MFCD07383023
PubChem SID
162047522
PubChem CID
3382841

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3382841 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.768763  H Acceptors
H Donor LogD (pH = 5.5) 2.2351866 
LogD (pH = 7.4) 2.2352755  Log P 2.2352767 
Molar Refractivity 51.0227 cm3 Polarizability 20.258698 Å3
Polar Surface Area 52.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107 - 109 °C expand Show data source
107-109°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive 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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