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6635-20-7 molecular structure
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4-hydroxy-3-methoxy-5-nitrobenzaldehyde

ChemBase ID: 68209
Molecular Formular: C8H7NO5
Molecular Mass: 197.14488
Monoisotopic Mass: 197.03242233
SMILES and InChIs

SMILES:
C(=O)c1cc(c(c(c1)[N+](=O)[O-])O)OC
Canonical SMILES:
O=Cc1cc(OC)c(c(c1)[N+](=O)[O-])O
InChI:
InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3
InChIKey:
ZEHYRTJBFMZHCY-UHFFFAOYSA-N

Cite this record

CBID:68209 http://www.chembase.cn/molecule-68209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-3-methoxy-5-nitrobenzaldehyde
IUPAC Traditional name
5-nitrovanillin
Synonyms
4-Hydroxy-3-methoxy-5-nitrobenzaldehyde
5-NITROVANILLIN
4-Hydroxy-3-methoxy-5-nitrobenzaldehyde
5-Nitrovanillin
4-羟基-3-甲氧基-5-硝基苯甲醛
5-硝基香兰素
CAS Number
6635-20-7
EC Number
229-633-2
MDL Number
MFCD00007118
Beilstein Number
1973746
PubChem SID
162033941
24897597
PubChem CID
81134

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.246687  H Acceptors
H Donor LogD (pH = 5.5) 0.72698313 
LogD (pH = 7.4) -0.58550763  Log P 1.1644957 
Molar Refractivity 47.4066 cm3 Polarizability 17.379538 Å3
Polar Surface Area 89.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
172-175 °C(lit.) expand Show data source
174-178°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
5-O2NC6H2-3-(OCH3)-4-(OH)CHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217007 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - N28000 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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