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
3.1244 -1.1766 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0019 -0.7656 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6551 -0.2708 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4518 1.0102 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8080 1.5333 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8945 0.7423 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7522 -0.5404 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4596 -1.0259 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1284 -1.5560 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3291 1.6109 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 2.5264 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8919 1.1130 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6011 -1.1711 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 -2.0297 0.7775 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