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
3.3086 -0.4924 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1029 -0.3049 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6878 -0.0953 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1302 0.1224 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2297 0.3167 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0464 0.3022 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4407 0.0797 -1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0837 -0.1188 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3500 -0.6721 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7700 0.1336 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7022 0.4905 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1113 0.4614 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0705 0.0638 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3350 -0.2868 -2.1451 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