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81721-87-1 molecular structure
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6-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one

ChemBase ID: 40857
Molecular Formular: C8H6N2O4
Molecular Mass: 194.14424
Monoisotopic Mass: 194.03275668
SMILES and InChIs

SMILES:
c1c(cc2c(c1)OCC(=O)N2)[N+](=O)[O-]
Canonical SMILES:
O=C1COc2c(N1)cc(cc2)[N+](=O)[O-]
InChI:
InChI=1S/C8H6N2O4/c11-8-4-14-7-2-1-5(10(12)13)3-6(7)9-8/h1-3H,4H2,(H,9,11)
InChIKey:
UNYXDJBNODSRRC-UHFFFAOYSA-N

Cite this record

CBID:40857 http://www.chembase.cn/molecule-40857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one
IUPAC Traditional name
6-nitro-2,4-dihydro-1,4-benzoxazin-3-one
Synonyms
6-Nitro-2H-1,4-benzoxazin-3(4H)-one
6-Nitro-2H-1,4-benzoxazin-3(4H)-one
6-硝基-2H-1,4-苯并噁嗪-3(4H)-酮
CAS Number
81721-87-1
MDL Number
MFCD03425744
PubChem SID
24884584
162045620
PubChem CID
2763683

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.184384  H Acceptors
H Donor LogD (pH = 5.5) 0.6945973 
LogD (pH = 7.4) 0.69453037  Log P 0.69459814 
Molar Refractivity 47.1456 cm3 Polarizability 17.169386 Å3
Polar Surface Area 81.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
236-240 °C expand Show data source
236-240°C expand Show data source
240 - 243 °C expand Show data source
240-243°C expand Show data source
Hydrophobicity(logP)
1.155 expand Show data source
Storage Warning
Hygroscopic expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
C8H6N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 662313 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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