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2150-45-0 molecular structure
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methyl 2,6-dihydroxybenzoate

ChemBase ID: 84674
Molecular Formular: C8H8O4
Molecular Mass: 168.14672
Monoisotopic Mass: 168.04225874
SMILES and InChIs

SMILES:
O(C(=O)c1c(cccc1O)O)C
Canonical SMILES:
COC(=O)c1c(O)cccc1O
InChI:
InChI=1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3
InChIKey:
WCQZCKUNZVMBDC-UHFFFAOYSA-N

Cite this record

CBID:84674 http://www.chembase.cn/molecule-84674.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,6-dihydroxybenzoate
IUPAC Traditional name
methyl 2,6-dihydroxybenzoate
Synonyms
2-(Methoxycarbonyl)benzene-1,3-diol
2-(Methoxycarbonyl)resorcinol
Methyl 2,6-dihydroxybenzoate
Methyl 2,6-dihydroxybenzoate
2,6-二羟基苯甲酸甲酯
CAS Number
2150-45-0
MDL Number
MFCD00059619
PubChem SID
162071790
24867099
PubChem CID
519869

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 519869 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.5605755  H Acceptors
H Donor LogD (pH = 5.5) 2.6695547 
LogD (pH = 7.4) 2.6666248  Log P 2.6695921 
Molar Refractivity 42.0451 cm3 Polarizability 16.025381 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
67-70 °C(lit.) expand Show data source
67-70°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
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
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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
(HO)2C6H3CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 432792 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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