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91-52-1 molecular structure
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2,4-dimethoxybenzoic acid

ChemBase ID: 69003
Molecular Formular: C9H10O4
Molecular Mass: 182.1733
Monoisotopic Mass: 182.0579088
SMILES and InChIs

SMILES:
C(=O)(c1c(cc(cc1)OC)OC)O
Canonical SMILES:
COc1cc(OC)ccc1C(=O)O
InChI:
InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)
InChIKey:
GPVDHNVGGIAOQT-UHFFFAOYSA-N

Cite this record

CBID:69003 http://www.chembase.cn/molecule-69003.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dimethoxybenzoic acid
IUPAC Traditional name
2,4-dimethoxybenzoic acid
Synonyms
2,4-Dimethoxybenzoic acid
2,4-Dimethoxybenzoic acid
2,4-二甲氧基苯甲酸
CAS Number
91-52-1
EC Number
202-074-1
MDL Number
MFCD00002434
Beilstein Number
2210860
PubChem SID
162034733
24864111
24893412
PubChem CID
7052

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.023907  H Acceptors
H Donor LogD (pH = 5.5) -0.1710566 
LogD (pH = 7.4) -1.829711  Log P 1.3154862 
Molar Refractivity 46.2406 cm3 Polarizability 17.74395 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)
Melting Point
107-109 °C expand Show data source
107-109 °C(lit.) expand Show data source
107-111°C expand Show data source
Storage Warning
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
26-37 expand Show data source
26-37/39 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
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (GC) expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3O)2C6H3CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D131504 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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