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157837-31-5 molecular structure
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3-(1,3-oxazol-5-yl)aniline

ChemBase ID: 39883
Molecular Formular: C9H8N2O
Molecular Mass: 160.17262
Monoisotopic Mass: 160.06366289
SMILES and InChIs

SMILES:
n1coc(c2cc(N)ccc2)c1
Canonical SMILES:
Nc1cccc(c1)c1cnco1
InChI:
InChI=1S/C9H8N2O/c10-8-3-1-2-7(4-8)9-5-11-6-12-9/h1-6H,10H2
InChIKey:
AIELNJDAOGTASK-UHFFFAOYSA-N

Cite this record

CBID:39883 http://www.chembase.cn/molecule-39883.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1,3-oxazol-5-yl)aniline
IUPAC Traditional name
3-(1,3-oxazol-5-yl)aniline
Synonyms
3-(1,3-Oxazol-5-yl)aniline
CAS Number
157837-31-5
MDL Number
MFCD00052191
PubChem SID
161003190
PubChem CID
2739289

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6497207  LogD (pH = 7.4) 0.65339077 
Log P 0.65343773  Molar Refractivity 46.4815 cm3
Polarizability 18.41314 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
87 - 89°C expand Show data source
89 - 91 °C expand Show data source
89-91°C expand Show data source
93-95°C expand Show data source
Hydrophobicity(logP)
0.872 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
>95% expand Show data source
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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