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
1.8241 -0.6776 2.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1943 -0.4397 1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 -0.1566 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4184 -0.9967 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3477 -0.7040 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1334 0.4278 -1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1538 1.2813 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 0.9615 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4070 -0.9001 3.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0384 -1.8870 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3664 -1.3488 -2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 0.6335 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7798 2.1526 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4219 1.6537 1.2881 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