1,3-Diethyl 1,3-benzenedicarboxylate

C12H14O4CAS 636-53-3222.24 g/mol

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Ester

Properties

Molecular formula
C12H14O4
Molar mass
222.24 g/mol
Exact mass
222.0892 Da
Density
1.1239 g/mL (at 17 °C)
Melting point
11.5 °C
Boiling point
302 °C
logP
2.04Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
636-53-3
SMILES
CCOC(=O)c1cccc(C(=O)OCC)c1
InChIKey
JLVWYWVLMFVCDI-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O4/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3

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Names and synonyms

6 names
  • 1,3-Benzenedicarboxylic acid, 1,3-diethyl ester
  • Isophthalic acid, diethyl ester
  • 1,3-Benzenedicarboxylic acid, diethyl ester
  • Diethyl isophthalate
  • Diethyl 1,3-benzenedicarboxylate
  • NSC 249815

Work with 1,3-Diethyl 1,3-benzenedicarboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl m-chlorobenzoate1128-76-377 % similar Ethyl 3-methylbenzoate120-33-277 % similar Ethyl 3-bromobenzoate24398-88-777 % similar Ethyl 3-fluorobenzoate451-02-577 % similar Triethyl 1,3,5-benzenetricarboxylate4105-92-477 % similar Ethyl 3-aminobenzoate582-33-275 % similar Ethyl 3-iodobenzoate58313-23-875 % similar Ethyl 3-hydroxybenzoate7781-98-875 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Diglycidyl resorcinol ether101-90-6 Monobutyl phthalate131-70-4 Vanillin isobutyrate20665-85-4 5-tert-Butylisophthalic acid2359-09-3 1,4-Bis(2,3-epoxypropoxy)benzene2425-01-6 2-Oxohexahydro-2H-3,5-methanocyclopenta[b]furan-6-yl Methacrylate254900-07-7 3-(3-Methoxy-phenyl)-3-oxo-propionic acid ethyl ester27834-99-7 Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-6

Elsewhere

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