TPI-1

CAT: 0127-BUP09465-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP09465-02Size:10 mg

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CAS Number

79756-69-7

Synonyms

TPI 1, TPI1

Purity

=98%

Smiles

Clc1ccc(Cl)c(c1)C1=CC(=O)C=CC1=O

Chemical Information

2-(2,5-Dichlorophenyl)-1,4-benzoquinone

CAS Number	79756-69-7
PubChem CID	948589
IUPAC Name	2-(2,5-dichlorophenyl)cyclohexa-2,5-diene-1,4-dione
Molecular Formula	C12H6Cl2O2
Molecular Weight	253.08
XLogP	2.9
Topological Polar Surface Area	34.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	16
Formal Charge	0
Complexity	384

SMILES

C1=CC(=C(C=C1Cl)C2=CC(=O)C=CC2=O)Cl

InChI

InChI=1S/C12H6Cl2O2/c13-7-1-3-11(14)9(5-7)10-6-8(15)2-4-12(10)16/h1-6H

InChIKey

ZKHFYORNAYYOTM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 79756-69-7

CID: 948589

Formula: C12H6Cl2O2

MW: 253.08

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	253.08
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	251.9744848
Monoisotopic Mass	251.9744848
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	384
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
BUP12620-01	1,1,1,1-Kestohexaose
OR312388	1-Phenylbicyclo[1.1.1]pentane
OR300179	1-Isothiocyanatobicyclo[1.1.1]pentane
OR300174	1-Isocyanatobicyclo[1.1.1]pentane
OR1044052-01	1,1,1-Trimethoxypropane
PC2909	1,1,1-Trifluorobutane
PC7819M-01	1,1,1-Trifluoropropane
OR305626	1,1,1-Triphenylsilanamine
OR16079-01	1,1,1-Trichloroacetone
PC7180-01	1,1,1-Trifluoroacetone