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Dibenzyl Terephthalate

CAT: 0572-TRC-D417235-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D417235-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
19851-61-7
Synonyms
1,4-Benzenedicarboxylic Acid, Bis(phenylmethyl) Ester;
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
O=C(OCC1=CC=CC=C1)C2=CC=C(C(OCC3=CC=CC=C3)=O)C=C2
Molecular Formula
C22H18O4
Molecular Weight
346.38
InChI
InChI=1S/C22H18O4/c23-21(25-15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)22(24)26-16-18-9-5-2-6-10-18/h1-14H,15-16H2
Additionnal Information
IUPAC name: dibenzyl terephthalate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

1,4-Benzenedicarboxylic acid, bis(phenylmethyl) ester
CAS Number19851-61-7
PubChem CID88280
IUPAC Namedibenzyl benzene-1,4-dicarboxylate
Molecular FormulaC22H18O4
Molecular Weight346.4
XLogP5.3
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count26
Formal Charge0
Complexity399
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C22H18O4/c23-21(25-15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)22(24)26-16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKey
IWGFEQWCMAADJZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,4-Benzenedicarboxylic acid, bis(phenylmethyl) ester
CAS: 19851-61-7
CID: 88280
Formula: C22H18O4
MW: 346.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.4
XLogP35.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass346.12050905
Monoisotopic Mass346.12050905
Topological Polar Surface Area52.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity399
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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