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
2.7268 -1.0047 1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7385 -0.6371 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5810 -0.2221 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2064 1.1043 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9048 1.5246 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6700 0.6055 -1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3099 -0.7227 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 -1.1105 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5899 -1.3316 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8099 1.8221 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1926 2.5602 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5414 0.9581 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9282 -1.3982 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1026 -2.1480 -0.3305 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