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
3.3228 -0.1423 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1295 -0.0901 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 -0.0237 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1179 1.1576 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2479 1.2024 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0039 0.0767 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4397 -1.1213 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0687 -1.1431 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3655 -0.2001 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6584 2.0820 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7568 2.1279 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0834 0.1325 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0758 -1.9678 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3673 -2.0907 0.5399 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