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
3.2935 0.3463 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1047 0.2234 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7064 0.0795 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0181 -0.9901 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3580 -1.1387 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0393 -0.2126 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3288 0.8655 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0092 1.0127 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 0.4526 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5389 -1.7183 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8750 -1.9988 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0942 -0.3569 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8589 1.5883 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5929 1.8472 -0.9821 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