Diethyl 2,5-dihydroxyterephthalate

C₁₂H₁₄O₆CAS 5870-38-2254.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₄O₆
Molar mass: 254.24 g/mol
Exact mass: 254.0790 Da
Melting point: 125–127 °C
logP: 1.45Crippen estimate
Polar surface area: 93.1 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation97.6% of notifiers
H319 Causes serious eye irritation97.6% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5870-38-2

SMILES

CCOC(=O)c1cc(O)c(C(=O)OCC)cc1O

InChIKey

UQOUOXLHXPHDHF-UHFFFAOYSA-N

InChI

InChI=1S/C12H14O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h5-6,13-14H,3-4H2,1-2H3

Weigh it out

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Names and synonyms

6 names

1,4-Benzenedicarboxylic acid, 2,5-dihydroxy-, 1,4-diethyl ester
Terephthalic acid, 2,5-dihydroxy-, diethyl ester
1,4-Benzenedicarboxylic acid, 2,5-dihydroxy-, diethyl ester
2,5-Dihydroxyterephthalic acid diethyl ester
NSC 177975
Diethyl 2,5-dihydroxy-1,4-terephthalate

Work with Diethyl 2,5-dihydroxyterephthalate

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl salicylate118-61-667 % similar Ethyl 4,6-dihydroxynicotinate6975-44-665 % similar Ethyl protocatechuate3943-89-362 % similar Ethyl gallate831-61-862 % similar Diethyl phthalate84-66-258 % similar Diethyl 2,5-dibromobenzene-1,4-dicarboxylate18013-97-358 % similar Triethyl 1,3,5-benzenetricarboxylate4105-92-457 % similar Ethyl orsellinate2524-37-054 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Dimethyl 2-(2-methoxyphenoxy)malonate150726-89-9 Bis(2-hydroxyethyl) terephthalate959-26-2

Elsewhere

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