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6284-92-0 molecular structure
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3-hydroxy-4-methoxy-2-nitrobenzaldehyde

ChemBase ID: 815796
Molecular Formular: C8H7NO5
Molecular Mass: 197.14488
Monoisotopic Mass: 197.03242233
SMILES and InChIs

SMILES:
c1(c(c(c(cc1)OC)O)[N+](=O)[O-])C=O
Canonical SMILES:
COc1ccc(c(c1O)[N+](=O)[O-])C=O
InChI:
InChI=1S/C8H7NO5/c1-14-6-3-2-5(4-10)7(8(6)11)9(12)13/h2-4,11H,1H3
InChIKey:
SJAKQVOAWQEVJV-UHFFFAOYSA-N

Cite this record

CBID:815796 http://www.chembase.cn/molecule-815796.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-4-methoxy-2-nitrobenzaldehyde
IUPAC Traditional name
3-hydroxy-4-methoxy-2-nitrobenzaldehyde
Synonyms
3-HYDROXY-4-METHOXY-2-NITRO-BENZALDEHYDE
CAS Number
6284-92-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O38582 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O38582 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.8922644  H Acceptors
H Donor LogD (pH = 5.5) 1.1474268 
LogD (pH = 7.4) 0.55365723  Log P 1.1644957 
Molar Refractivity 47.4066 cm3 Polarizability 17.382792 Å3
Polar Surface Area 89.67 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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