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610-93-5 molecular structure
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6-nitro-1,3-dihydro-2-benzofuran-1-one

ChemBase ID: 54281
Molecular Formular: C8H5NO4
Molecular Mass: 179.1296
Monoisotopic Mass: 179.02185765
SMILES and InChIs

SMILES:
O1Cc2c(C1=O)cc(cc2)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)C(=O)OC2
InChI:
InChI=1S/C8H5NO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3H,4H2
InChIKey:
RNWGZXAHUPFXLL-UHFFFAOYSA-N

Cite this record

CBID:54281 http://www.chembase.cn/molecule-54281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-nitro-1,3-dihydro-2-benzofuran-1-one
IUPAC Traditional name
6-nitro-3H-2-benzofuran-1-one
Synonyms
6-Nitro-3H-isobenzofuran-1-one
6-nitro-1,3-dihydroisobenzofuran-1-one
6-nitroisobenzofuran-1(3H)-one
6-Nitrophthalide
6-Nitro-3H-isobenzofuran-1-one
6-Nitrophthalide 97%
6-硝基苯酞
CAS Number
610-93-5
MDL Number
MFCD00033529
PubChem SID
162059044
24847252
PubChem CID
223584

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.659589  H Acceptors
H Donor LogD (pH = 5.5) 1.4679343 
LogD (pH = 7.4) 1.4679343  Log P 1.4679343 
Molar Refractivity 42.9584 cm3 Polarizability 15.994859 Å3
Polar Surface Area 69.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140-145 °C(lit.) expand Show data source
140-145°C expand Show data source
140-146°C expand Show data source
Storage Warning
IRRITANT 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
26-37 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C8H5NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 115932 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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