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
2.9054 -1.2784 1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 -0.8290 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6289 -0.2794 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3752 -1.0888 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5556 -0.5687 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7928 0.7841 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8048 1.6137 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3678 1.0759 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8302 -1.6854 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1574 -2.1537 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3199 -1.2157 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7216 1.2190 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 2.6793 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 1.7271 0.6619 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