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3187-19-7 molecular structure
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2-hydroxy-4,6-dimethoxybenzoic acid

ChemBase ID: 301888
Molecular Formular: C9H10O5
Molecular Mass: 198.1727
Monoisotopic Mass: 198.05282342
SMILES and InChIs

SMILES:
COc1cc(c(c(c1)OC)C(=O)O)O
Canonical SMILES:
COc1cc(OC)cc(c1C(=O)O)O
InChI:
InChI=1S/C9H10O5/c1-13-5-3-6(10)8(9(11)12)7(4-5)14-2/h3-4,10H,1-2H3,(H,11,12)
InChIKey:
LEIJLTBRQHFMDL-UHFFFAOYSA-N

Cite this record

CBID:301888 http://www.chembase.cn/molecule-301888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-4,6-dimethoxybenzoic acid
IUPAC Traditional name
2-hydroxy-4,6-dimethoxybenzoic acid
Synonyms
4,6-Dimethoxy-2-hydroxybenzoic acid
4,6-Dimethoxysalicylic acid
2-Hydroxy-4,6-dimethoxybenzoic acid
2-羟基-4,6-二甲氧基苯甲酸
CAS Number
3187-19-7
EC Number
221-683-3
MDL Number
MFCD00013977
Beilstein Number
2213838

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar L01388 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7522874  H Acceptors
H Donor LogD (pH = 5.5) -1.0201347 
LogD (pH = 7.4) -1.8356781  Log P 1.6619209 
Molar Refractivity 48.2215 cm3 Polarizability 18.411667 Å3
Polar Surface Area 75.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
160-162°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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