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
2.3746 -0.5319 2.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 -0.4608 1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4085 -0.3965 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9371 -0.0723 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7250 0.3599 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3669 0.5180 -1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0039 0.1706 -1.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7360 -0.2382 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1645 -0.5832 3.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 -0.1011 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7731 0.7007 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9736 0.8585 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2795 0.2722 -2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7957 -0.4959 -1.1051 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