1,3-Diethynylbenzene

CAT: 0024-sc-222968ASize: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-222968ASize:5 g

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CAS Number

1785-61-1

Chemical Information

Benzene, 1,3-diethynyl-

CAS Number	1785-61-1
PubChem CID	123130
IUPAC Name	1,3-diethynylbenzene
Molecular Formula	C10H6
Molecular Weight	126.15
XLogP	2.8
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	2
Heavy Atom Count	10
Formal Charge	0
Complexity	173

SMILES

C#CC1=CC(=CC=C1)C#C

InChI

InChI=1S/C10H6/c1-3-9-6-5-7-10(4-2)8-9/h1-2,5-8H

InChIKey

PNXLPYYXCOXPBM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1785-61-1

CID: 123130

Formula: C10H6

MW: 126.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	126.15
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	2
Exact Mass	126.0469501914
Monoisotopic Mass	126.0469501914
Topological Polar Surface Area	0 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	173
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
sc-223041	1,4-Diethynylbenzene
sc-223041A	1,4-Diethynylbenzene
sc-222966	1,3-Diethylbenzene
sc-222966A	1,3-Diethylbenzene
sc-282050	1-Bromo-3,5-diethylbenzene
sc-282050A	1-Bromo-3,5-diethylbenzene
sc-265443	2-Bromo-1,3-diethylbenzene
sc-335534	2,5-Dibromo-1,3-diethylbenzene
sc-323400	5-Bromo-2-chloro-1,3-diethylbenzene
sc-253964	1,2-Diethylbenzene

Catalog	Name
65649980	1,3-Diethynylbenzene
OR13101-01	1,4-Diethynylbenzene
OR49074	1,2-Diethynylbenzene
OR1009400-01	1-Bromo-3,5-Diethynylbenzene
D25170-01	M-Diethynylbenzene 97%
OR82691-01	2,5-Diethynylbenzene-1,4-diamine
OR1042599-01	1,4-Dibutoxy-2,5-diethynylbenzene
OR1055613-01	2,5-Diethynylbenzene-1,4-diol
OR84823-01	1,4-Diethoxy-2,5-diethynylbenzene
OR92722-01	1,4-Bis (dodecyloxy) -2,5-diethynylbenzene