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
3.3619 -0.3703 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0575 -0.2583 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7658 -0.1264 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0898 1.1066 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2207 1.3658 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1049 0.2550 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 -0.9518 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1462 -1.2524 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5798 -0.4584 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8725 1.9275 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 2.3359 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1428 0.4336 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2534 -1.7876 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2594 -2.2192 -0.3853 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