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Dimethyl 2,5-dichloroterephthalate

CAT: 0127-OR1064510-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1064510-01Size:100 mg
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CAS Number
3293-89-8
MDL Number
MFCD00209580
Purity
95%
Smiles
O=C(OC)C1=CC(Cl)=C(C(OC)=O)C=C1Cl

Chemical Information

Dimethyl 2,5-dichloroterephthalate
CAS Number3293-89-8
PubChem CID76797
IUPAC Namedimethyl 2,5-dichlorobenzene-1,4-dicarboxylate
Molecular FormulaC10H8Cl2O4
Molecular Weight263.07
XLogP2.9
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count16
Formal Charge0
Complexity254
SMILES
COC(=O)C1=CC(=C(C=C1Cl)C(=O)OC)Cl
InChI
InChI=1S/C10H8Cl2O4/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h3-4H,1-2H3
InChIKey
RDDWGNUSHLFXED-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dimethyl 2,5-dichloroterephthalate
CAS: 3293-89-8
CID: 76797
Formula: C10H8Cl2O4
MW: 263.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight263.07
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass261.9799641
Monoisotopic Mass261.9799641
Topological Polar Surface Area52.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity254
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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