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4105-93-5 molecular structure
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3,5-bis(ethoxycarbonyl)benzoic acid

ChemBase ID: 151381
Molecular Formular: C13H14O6
Molecular Mass: 266.24666
Monoisotopic Mass: 266.07903817
SMILES and InChIs

SMILES:
CCOC(=O)c1cc(cc(c1)C(=O)OCC)C(=O)O
Canonical SMILES:
CCOC(=O)c1cc(cc(c1)C(=O)OCC)C(=O)O
InChI:
InChI=1S/C13H14O6/c1-3-18-12(16)9-5-8(11(14)15)6-10(7-9)13(17)19-4-2/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKey:
GAVXMTRMXPWCCV-UHFFFAOYSA-N

Cite this record

CBID:151381 http://www.chembase.cn/molecule-151381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-bis(ethoxycarbonyl)benzoic acid
IUPAC Traditional name
3,5-bis(ethoxycarbonyl)benzoic acid
Synonyms
Diethyl 5-carboxyisophthalate
Diethyl 1,3,5-benzenetricarboxylate
5-羧基间苯二甲酸二乙酯
1,3,5-苯三羧酸二乙酯
CAS Number
4105-93-5
MDL Number
MFCD00274230
PubChem SID
24868138
162245535
PubChem CID
5079721

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
444707 external link Add to cart Please log in.
Data Source Data ID
PubChem 5079721 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.618083  H Acceptors
H Donor LogD (pH = 5.5) 0.473488 
LogD (pH = 7.4) -0.98524487  Log P 2.3513985 
Molar Refractivity 66.862 cm3 Polarizability 25.2918 Å3
Polar Surface Area 89.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
152-154 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
Linear Formula
HO2CC6H3(CO2C2H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 444707 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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