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
3.0101 -0.4441 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9263 -0.2711 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6428 -0.0752 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0592 1.1011 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2954 1.2985 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8490 0.2606 -0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1685 -0.9340 -1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0701 -1.1137 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9641 -0.5858 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3893 1.9068 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8292 2.2382 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8140 0.3971 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6093 -1.7387 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6219 -2.0398 -0.4833 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