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154364-61-1 molecular structure
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ethyl 2-ethoxy-6-hydroxybenzoate

ChemBase ID: 151949
Molecular Formular: C11H14O4
Molecular Mass: 210.22646
Monoisotopic Mass: 210.08920893
SMILES and InChIs

SMILES:
CCOc1cccc(c1C(=O)OCC)O
Canonical SMILES:
CCOC(=O)c1c(O)cccc1OCC
InChI:
InChI=1S/C11H14O4/c1-3-14-9-7-5-6-8(12)10(9)11(13)15-4-2/h5-7,12H,3-4H2,1-2H3
InChIKey:
RWBODKGPEZVFRX-UHFFFAOYSA-N

Cite this record

CBID:151949 http://www.chembase.cn/molecule-151949.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-ethoxy-6-hydroxybenzoate
IUPAC Traditional name
ethyl 2-ethoxy-6-hydroxybenzoate
Synonyms
Ethyl 6-ethoxy-2-hydroxybenzoate
6-乙氧基-2-羟基苯酸乙酯
CAS Number
154364-61-1
MDL Number
MFCD04039889
PubChem SID
162246095
24880210
PubChem CID
4616897

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
564974 external link Add to cart Please log in.
Data Source Data ID
PubChem 4616897 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.784674  H Acceptors
H Donor LogD (pH = 5.5) 2.8790798 
LogD (pH = 7.4) 2.877329  Log P 2.879102 
Molar Refractivity 56.0246 cm3 Polarizability 21.58122 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
60 °C(lit.) 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
95% expand Show data source
Linear Formula
C2H5OC6H3(OH)CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 564974 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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