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831-61-8 molecular structure
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ethyl 3,4,5-trihydroxybenzoate

ChemBase ID: 110477
Molecular Formular: C9H10O5
Molecular Mass: 198.1727
Monoisotopic Mass: 198.05282342
SMILES and InChIs

SMILES:
CCOC(=O)c1cc(O)c(O)c(O)c1
Canonical SMILES:
CCOC(=O)c1cc(O)c(c(c1)O)O
InChI:
InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
InChIKey:
VFPFQHQNJCMNBZ-UHFFFAOYSA-N

Cite this record

CBID:110477 http://www.chembase.cn/molecule-110477.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3,4,5-trihydroxybenzoate
IUPAC Traditional name
ethyl gallate
Synonyms
Ethyl gallate
ETHYL-3,4,5-TRIHYDROXYBENZOATE
Phyllemblin
gallic acid ethyl ester
ETHYL GALLATE
Ethyl gallate
3,4,5-Trihydroxybenzoic acid ethyl ester
Ethyl 3,4,5-trihydroxybenzoate
Ethyl 3,4,5-trihydroxybenzoate
没食子酸乙酯
3,4,5-三羟基苯甲酸乙酯
CAS Number
831-61-8
EC Number
212-608-5
MDL Number
MFCD00016430
Beilstein Number
2116014
PubChem SID
24871993
162095958
PubChem CID
13250
CHEMBL
453196
Wikipedia Title
Ethyl_gallate

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.11006  H Acceptors
H Donor LogD (pH = 5.5) 1.4217788 
LogD (pH = 7.4) 1.3461615  Log P 1.4228348 
Molar Refractivity 48.7746 cm3 Polarizability 18.512716 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
148-152°C expand Show data source
149–153 °C expand Show data source
RTECS
LW7700000 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
2 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥96.0% (HPLC) expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
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Empirical Formula (Hill Notation)
C9H10O5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05221963 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 48640 external link
Packaging
100, 500 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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