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
2.9849 -0.4426 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9007 -0.2891 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6270 -0.0892 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1580 -1.1929 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3655 -0.9942 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8285 0.2641 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0308 1.3563 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1961 1.1789 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9269 -0.5596 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1345 -2.2008 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0346 -1.8187 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8041 0.3807 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3718 2.3670 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8234 2.0401 0.1498 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