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13243-39-5 molecular structure
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2-ethyl-6-nitro-1,3-benzoxazole

ChemBase ID: 40655
Molecular Formular: C9H8N2O3
Molecular Mass: 192.17142
Monoisotopic Mass: 192.05349213
SMILES and InChIs

SMILES:
n1c(oc2c1ccc(c2)[N+](=O)[O-])CC
Canonical SMILES:
CCc1nc2c(o1)cc(cc2)[N+](=O)[O-]
InChI:
InChI=1S/C9H8N2O3/c1-2-9-10-7-4-3-6(11(12)13)5-8(7)14-9/h3-5H,2H2,1H3
InChIKey:
PCGXXJTVFLMTPJ-UHFFFAOYSA-N

Cite this record

CBID:40655 http://www.chembase.cn/molecule-40655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-6-nitro-1,3-benzoxazole
IUPAC Traditional name
2-ethyl-6-nitro-1,3-benzoxazole
Synonyms
2-Ethyl-6-nitro-1,3-benzoxazole
CAS Number
13243-39-5
MDL Number
MFCD03791183
PubChem SID
162045418
PubChem CID
2763574

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763574 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0834477  LogD (pH = 7.4) 2.08345 
Log P 2.08345  Molar Refractivity 49.1154 cm3
Polarizability 19.312153 Å3 Polar Surface Area 71.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83 - 85 °C expand Show data source
83-85°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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