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4142-98-7 molecular structure
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ethyl 3,5-dihydroxybenzoate

ChemBase ID: 145860
Molecular Formular: C9H10O4
Molecular Mass: 182.1733
Monoisotopic Mass: 182.0579088
SMILES and InChIs

SMILES:
CCOC(=O)c1cc(cc(c1)O)O
Canonical SMILES:
CCOC(=O)c1cc(O)cc(c1)O
InChI:
InChI=1S/C9H10O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,10-11H,2H2,1H3
InChIKey:
APHYVLPIZUVDTK-UHFFFAOYSA-N

Cite this record

CBID:145860 http://www.chembase.cn/molecule-145860.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3,5-dihydroxybenzoate
IUPAC Traditional name
ethyl 3,5-dihydroxybenzoate
Synonyms
Ethyl 3,5-dihydroxybenzoate
3,5-二羟基苯甲酸乙酯
CAS Number
4142-98-7
MDL Number
MFCD00020122
PubChem SID
24878515
162240061
PubChem CID
20098

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
541087 external link Add to cart Please log in.
Data Source Data ID
PubChem 20098 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.874273  H Acceptors
H Donor LogD (pH = 5.5) 1.726218 
LogD (pH = 7.4) 1.7121533  Log P 1.7264001 
Molar Refractivity 46.7937 cm3 Polarizability 17.847088 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
127-130 °C(lit.) expand Show data source
RTECS
DG8576840 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 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
H302-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)2C6H3CO2CH2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 541087 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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