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68906-21-8 molecular structure
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4-methyl-5-nitrobenzene-1,2-diol

ChemBase ID: 174041
Molecular Formular: C7H7NO4
Molecular Mass: 169.13478
Monoisotopic Mass: 169.03750771
SMILES and InChIs

SMILES:
c1c(c(cc(c1O)O)[N+](=O)[O-])C
Canonical SMILES:
[O-][N+](=O)c1cc(O)c(cc1C)O
InChI:
InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3
InChIKey:
WLLRAKCRHPMKNA-UHFFFAOYSA-N

Cite this record

CBID:174041 http://www.chembase.cn/molecule-174041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-5-nitrobenzene-1,2-diol
IUPAC Traditional name
4-methyl-5-nitrobenzene-1,2-diol
Synonyms
5-Nitro-4-homopyrocatechol
4-Methyl-5-nitro-1,2-benzenediol
MNC
4-Methyl-5-nitrocatechol
CAS Number
68906-21-8
PubChem SID
164229951
PubChem CID
4660280

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4660280 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.299175  H Acceptors
H Donor LogD (pH = 5.5) 1.8127338 
LogD (pH = 7.4) 1.4694939  Log P 1.8195207 
Molar Refractivity 42.3857 cm3 Polarizability 15.282504 Å3
Polar Surface Area 86.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow to Orange Solid expand Show data source
Melting Point
>167°C (dec.) expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M323730 external link
MNC is on the metabolic pathway for 2,4-Dinitotoluene degradation.

REFERENCES

REFERENCES

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  • • Spangoord, R.J., et al.: App. and Environ. Microbiology, 57, 11, 3200 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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