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17200-30-5 molecular structure
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6-nitro-1,3-benzoxazole

ChemBase ID: 40813
Molecular Formular: C7H4N2O3
Molecular Mass: 164.11826
Monoisotopic Mass: 164.022192
SMILES and InChIs

SMILES:
c1c(ccc2c1ocn2)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)ocn2
InChI:
InChI=1S/C7H4N2O3/c10-9(11)5-1-2-6-7(3-5)12-4-8-6/h1-4H
InChIKey:
NNESGHWUVLNAML-UHFFFAOYSA-N

Cite this record

CBID:40813 http://www.chembase.cn/molecule-40813.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-nitro-1,3-benzoxazole
IUPAC Traditional name
6-nitro-1,3-benzoxazole
Synonyms
6-Nitro-1,3-benzoxazole
6-Nitrobenzo[d]oxazole
CAS Number
17200-30-5
MDL Number
MFCD00797933
PubChem SID
162045576
PubChem CID
2794803

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2598493  LogD (pH = 7.4) 1.2598495 
Log P 1.2598495  Molar Refractivity 39.0436 cm3
Polarizability 15.7256155 Å3 Polar Surface Area 69.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150 - 152 °C expand Show data source
150-152°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
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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