Diethyl 2,5-dihydroxyterephthalate

CAT: 0127-OR74149-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR74149-01Size:1 g

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CAS Number

5870-38-2

MDL Number

MFCD00055430

Purity

98%

Smiles

CCOC(C1=CC(O)=C(C(OCC)=O)C=C1O)=O

Chemical Information

Diethyl 2,5-dihydroxyterephthalate

CAS Number	5870-38-2
PubChem CID	79980
IUPAC Name	diethyl 2,5-dihydroxybenzene-1,4-dicarboxylate
Molecular Formula	C12H14O6
Molecular Weight	254.24
XLogP	2.8
Topological Polar Surface Area	93.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	18
Formal Charge	0
Complexity	273

SMILES

CCOC(=O)C1=CC(=C(C=C1O)C(=O)OCC)O

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

InChIKey

UQOUOXLHXPHDHF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5870-38-2

CID: 79980

Formula: C12H14O6

MW: 254.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	254.24
XLogP3	2.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	254.07903816
Monoisotopic Mass	254.07903816
Topological Polar Surface Area	93.1 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	273
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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