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
2.5655 0.1130 -2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7033 0.0777 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 0.0066 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2399 1.1174 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3241 1.0749 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 -0.0722 1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8141 -1.1780 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2686 -1.1275 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4591 0.1566 -2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0315 2.0358 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9229 1.9612 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 -0.0906 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0265 -2.0733 1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 -2.0017 0.0848 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