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55776-17-5 molecular structure
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2,6-dimethoxy-3-nitrobenzoic acid

ChemBase ID: 301959
Molecular Formular: C9H9NO6
Molecular Mass: 227.17086
Monoisotopic Mass: 227.04298701
SMILES and InChIs

SMILES:
COc1ccc(c(c1C(=O)O)OC)[N+](=O)[O-]
Canonical SMILES:
COc1ccc(c(c1C(=O)O)OC)[N+](=O)[O-]
InChI:
InChI=1S/C9H9NO6/c1-15-6-4-3-5(10(13)14)8(16-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey:
YIKBQFPTPKEFSM-UHFFFAOYSA-N

Cite this record

CBID:301959 http://www.chembase.cn/molecule-301959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethoxy-3-nitrobenzoic acid
IUPAC Traditional name
2,6-dimethoxy-3-nitrobenzoic acid
Synonyms
2,6-Dimethoxy-3-nitrobenzoic acid
2,6-二甲氧基-3-硝基苯甲酸
CAS Number
55776-17-5
EC Number
259-814-1
MDL Number
MFCD00017324
Beilstein Number
2657939

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar L04366 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 2.7929814 
H Acceptors H Donor
LogD (pH = 5.5) -1.3915136  LogD (pH = 7.4) -2.2391205 
Log P 1.2554704  Molar Refractivity 52.5611 cm3
Polarizability 19.787083 Å3 Polar Surface Area 98.9 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130-132°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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