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1466-76-8 molecular structure
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2,6-dimethoxybenzoic acid

ChemBase ID: 89307
Molecular Formular: C9H10O4
Molecular Mass: 182.1733
Monoisotopic Mass: 182.0579088
SMILES and InChIs

SMILES:
O=C(c1c(cccc1OC)OC)O
Canonical SMILES:
COc1cccc(c1C(=O)O)OC
InChI:
InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey:
MBIZFBDREVRUHY-UHFFFAOYSA-N

Cite this record

CBID:89307 http://www.chembase.cn/molecule-89307.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethoxybenzoic acid
IUPAC Traditional name
2,6-dimethoxybenzoic acid
Synonyms
2,6-Dimethoxybenzoic acid
2,6-Dimethoxybenzoic acid
2,6-二甲氧基苯甲酸
CAS Number
1466-76-8
EC Number
215-985-4
MDL Number
MFCD00002437
Beilstein Number
2212190
PubChem SID
24893413
162076188
PubChem CID
15109

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.387747  H Acceptors
H Donor LogD (pH = 5.5) -0.7838007 
LogD (pH = 7.4) -2.0904942  Log P 1.3154862 
Molar Refractivity 46.2406 cm3 Polarizability 17.746538 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
185-187 °C expand Show data source
185-187 °C(lit.) expand Show data source
185-187°C expand Show data source
ca 188°C dec. expand Show data source
RTECS
DG8598725 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 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H319 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (T) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Ignition Residue
≤0.05% expand Show data source
Linear Formula
(CH3O)2C6H3CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207040 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D131601 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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