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
2.4155 1.7018 -1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5430 1.0803 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5150 0.3617 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3317 0.4518 1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6591 -0.2423 1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4983 -1.0564 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3274 -1.1533 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3341 -0.4581 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1677 2.2508 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0192 1.1057 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7339 -0.1160 2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2963 -1.6222 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9552 -1.7775 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1878 -0.5263 -2.1037 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