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77400-30-7 molecular structure
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4,5-dinitrobenzene-1,2-diol

ChemBase ID: 797971
Molecular Formular: C6H4N2O6
Molecular Mass: 200.10576
Monoisotopic Mass: 200.00693586
SMILES and InChIs

SMILES:
Oc1cc(c(cc1O)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
Oc1cc([N+](=O)[O-])c(cc1O)[N+](=O)[O-]
InChI:
InChI=1S/C6H4N2O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H
InChIKey:
ZUWVFOJZGCLEKC-UHFFFAOYSA-N

Cite this record

CBID:797971 http://www.chembase.cn/molecule-797971.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dinitrobenzene-1,2-diol
IUPAC Traditional name
4,5-dinitrobenzene-1,2-diol
Synonyms
4,5-Dinitrocatechol
CAS Number
77400-30-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10154 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10154 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.6217585  H Acceptors
H Donor LogD (pH = 5.5) 1.0048717 
LogD (pH = 7.4) -0.34872562  Log P 1.2460835 
Molar Refractivity 42.6608 cm3 Polarizability 15.654354 Å3
Polar Surface Area 126.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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