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64887-75-8 molecular structure
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2-nitro-2,3-dihydro-1H-indene-1,3-dione dihydrate

ChemBase ID: 138788
Molecular Formular: C9H9NO6
Molecular Mass: 227.17086
Monoisotopic Mass: 227.04298701
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(=O)C(C2=O)[N+](=O)[O-].O.O
Canonical SMILES:
O=C1c2ccccc2C(=O)C1[N+](=O)[O-].O.O
InChI:
InChI=1S/C9H5NO4.2H2O/c11-8-5-3-1-2-4-6(5)9(12)7(8)10(13)14;;/h1-4,7H;2*1H2
InChIKey:
XRZWGGIKMVZYGU-UHFFFAOYSA-N

Cite this record

CBID:138788 http://www.chembase.cn/molecule-138788.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-nitro-2,3-dihydro-1H-indene-1,3-dione dihydrate
IUPAC Traditional name
2-nitro-2H-indene-1,3-dione dihydrate
Synonyms
2-Nitro-1,3-indanedione dihydrate
2-硝基-1,3-茚满二酮 二水合物
CAS Number
64887-75-8
MDL Number
MFCD00149241
PubChem SID
162233039
PubChem CID
18526546

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 18526546 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.7643182  H Acceptors
H Donor LogD (pH = 5.5) -2.101386 
LogD (pH = 7.4) -2.112103  Log P 1.0270683 
Molar Refractivity 46.2285 cm3 Polarizability 17.24362 Å3
Polar Surface Area 79.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119 °C (dec.)(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C9H5NO4 · 2H2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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