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
3.3421 -0.2636 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1370 -0.1955 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7006 -0.0901 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0865 -1.2146 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4551 -1.0653 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0574 0.1735 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2725 1.2821 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1018 1.1704 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4159 -0.3338 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4220 -2.1649 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0874 -1.9266 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1262 0.2874 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7168 2.2656 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6826 2.0754 -0.2926 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