Phenylacetylene-d6

CAT: 0024-sc-258006Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-258006Size:100 mg

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CAS Number

25837-47-2

Chemical Information

1-(~2~H)Ethynyl(~2~H_5_)benzene

CAS Number	25837-47-2
PubChem CID	16213745
IUPAC Name	1,2,3,4,5-pentadeuterio-6-(2-deuterioethynyl)benzene
Molecular Formula	C8H6
Molecular Weight	108.17
XLogP	2.5
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Heavy Atom Count	8
Formal Charge	0
Complexity	98

SMILES

[2H]C#CC1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]

InChI

InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H/i1D,3D,4D,5D,6D,7D

InChIKey

UEXCJVNBTNXOEH-HLGHPJLRSA-N

Chemical Structure

2D Structure

CAS: 25837-47-2

CID: 16213745

Formula: C8H6

MW: 108.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	108.17
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Exact Mass	108.0846106671
Monoisotopic Mass	108.0846106671
Topological Polar Surface Area	0 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	98.5
Isotope Atom Count	6
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-253262	Phenylacetylene
sc-258005	Phenylacetylene-d
sc-356647A	3- (Trifluoromethoxy) phenylacetylene
sc-226433	4- (Trifluoromethoxy) phenylacetylene
sc-356647	3- (Trifluoromethoxy) phenylacetylene
sc-289143	3-Fluoro-4- (trifluoromethoxy) phenylacetylene
sc-297967	1,7-Dimethylxanthine-d6 (dimethyl-d6)
sc-218470	Fenofibrate-d6
sc-211941A	β-Myrcene-d6
sc-217680	Azamethiphos-d6

Catalog	Name
CS-BX-00366	Phenylacetylene D6
E932156	Phenylacetylene-d6
286436-01	Phenylacetylene
P08160	Phenylacetylene 98%
FT102218	4- (Trifluoromethyl) phenylacetylene
PC53008-01	2- (Trifluoromethoxy) phenylacetylene
PC5680	3- (Difluoromethyl) phenylacetylene
PC5953-01	3- (Difluoromethoxy) phenylacetylene
OR75325-01	4- (Methylsulfonyl) phenylacetylene
PC5954-01	4- (Difluoromethoxy) phenylacetylene