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
3.3340 -0.6953 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0802 -0.5231 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5959 -0.3021 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0566 0.7015 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 1.0194 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9797 0.5236 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3481 -0.3545 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0389 -0.8067 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2527 -0.8281 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5707 1.0223 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8494 1.7689 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0070 0.8273 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7659 -0.8393 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4951 -1.5138 -1.6095 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