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66046-42-2 molecular structure
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[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methanamine

ChemBase ID: 37963
Molecular Formular: C10H9ClN2O
Molecular Mass: 208.64426
Monoisotopic Mass: 208.0403406
SMILES and InChIs

SMILES:
n1c(cc(o1)CN)c1ccc(cc1)Cl
Canonical SMILES:
NCc1onc(c1)c1ccc(cc1)Cl
InChI:
InChI=1S/C10H9ClN2O/c11-8-3-1-7(2-4-8)10-5-9(6-12)14-13-10/h1-5H,6,12H2
InChIKey:
TWDAWKIAUQCSLF-UHFFFAOYSA-N

Cite this record

CBID:37963 http://www.chembase.cn/molecule-37963.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methanamine
IUPAC Traditional name
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methanamine
Synonyms
1-[3-(4-chlorophenyl)-5-isoxazolyl]methanamine
[3-(4-Chlorophenyl)-5-isoxazolyl]methanamine
CAS Number
66046-42-2
MDL Number
MFCD01935956
PubChem SID
161001270
PubChem CID
2764163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.14042576  LogD (pH = 7.4) 1.5311768 
Log P 2.0206811  Molar Refractivity 55.4199 cm3
Polarizability 22.488365 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
113 - 115 °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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