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120711-81-1 molecular structure
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7-nitro-3,4-dihydro-2H-1,4-benzoxazine

ChemBase ID: 43338
Molecular Formular: C8H8N2O3
Molecular Mass: 180.16072
Monoisotopic Mass: 180.05349213
SMILES and InChIs

SMILES:
[N+](=O)(c1cc2c(NCCO2)cc1)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)OCCN2
InChI:
InChI=1S/C8H8N2O3/c11-10(12)6-1-2-7-8(5-6)13-4-3-9-7/h1-2,5,9H,3-4H2
InChIKey:
YKCFDUNYLMTXFC-UHFFFAOYSA-N

Cite this record

CBID:43338 http://www.chembase.cn/molecule-43338.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-nitro-3,4-dihydro-2H-1,4-benzoxazine
IUPAC Traditional name
7-nitro-3,4-dihydro-2H-1,4-benzoxazine
Synonyms
7-Nitro-3,4-dihydro-2H-1,4-benzooxazine
7-Nitro-3,4-dihydro-2H-1,4-benzoxazine
7-Nitro-3,4-dihydro-2H-1,4-benzoxazine
CAS Number
120711-81-1
MDL Number
MFCD11603433
PubChem SID
162048101
PubChem CID
18416151

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.880273  H Acceptors
H Donor LogD (pH = 5.5) 1.0568103 
LogD (pH = 7.4) 1.0568119  Log P 1.0568119 
Molar Refractivity 47.0665 cm3 Polarizability 17.030354 Å3
Polar Surface Area 64.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
187 - 188 °C expand Show data source
187-188°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
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 Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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