Monomers
Phenylacetylene
Identifiers
IUPAC name
ethynylbenzene
InchI
InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
InchI Key
UEXCJVNBTNXOEH-UHFFFAOYSA-N
SMILES
C#Cc1ccccc1
Canonical SMILES
C#CC1=CC=CC=C1
Isomeric SMILES
C#CC1=CC=CC=C1
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C8H6
Heavy Atom Count
8
Molecular Weight
102.136
Exact Molecular Weight
102.047
Valence Electrons
38
Radical Electrons
0
tPSA
0.0
MolLogP
1.6679
H Bond Acceptors
0
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
14 14 0 0 0 0 0 0 0 0999 V2000
3.2991 -0.5082 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1062 -0.3412 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6937 -0.1196 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2431 1.0713 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1325 1.2956 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9994 0.3133 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5620 -0.8635 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2037 -1.0875 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3524 -0.6531 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9362 1.8033 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5294 2.2123 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0715 0.5014 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2816 -1.5913 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1493 -2.0329 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 3 1 0
1 9 1 0
4 10 1 0
5 11 1 0
6 12 1 0
7 13 1 0
8 14 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers