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
2.1813 -2.3001 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 -1.4515 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4760 -0.4720 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7932 -0.8692 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6860 0.0741 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3326 1.3914 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0942 1.8117 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7823 0.8595 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8884 -3.0359 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 -1.9430 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6640 -0.2863 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0494 2.1282 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1863 2.8790 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7635 1.2140 0.3568 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