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116313-85-0 molecular structure
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3,4-dihydroxy-5-nitrobenzaldehyde

ChemBase ID: 74820
Molecular Formular: C7H5NO5
Molecular Mass: 183.1183
Monoisotopic Mass: 183.01677227
SMILES and InChIs

SMILES:
O=Cc1cc(c(c(c1)[N+](=O)[O-])O)O
Canonical SMILES:
O=Cc1cc(O)c(c(c1)[N+](=O)[O-])O
InChI:
InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H
InChIKey:
BBFJODMCHICIAA-UHFFFAOYSA-N

Cite this record

CBID:74820 http://www.chembase.cn/molecule-74820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydroxy-5-nitrobenzaldehyde
IUPAC Traditional name
3,4-dihydroxy-5-nitrobenzaldehyde
Synonyms
3,4-Dihydroxy-5-nitrobenzaldehyde
3-Nitro-4,5-dihydroxybenzaldehyde
CAS Number
116313-85-0
MDL Number
MFCD00871897
PubChem SID
162039738
PubChem CID
5748957

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.906087  H Acceptors
H Donor LogD (pH = 5.5) 0.344122 
LogD (pH = 7.4) -0.83772707  Log P 1.0186017 
Molar Refractivity 42.9243 cm3 Polarizability 15.507987 Å3
Polar Surface Area 100.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D453650 external link
Entacapone (E558500) impurity.

REFERENCES

REFERENCES

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  • • Fesen, M., et al.: Biochem. Pharmacol., 48, 595 (1994)
  • • Su, Z., et al.: Anticancer. Res., 15, 1841 (1994)
  • • Chen, J., et al.: J. Agric. Food Chem., 45, 2374 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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