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
2.4516 -1.4091 1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5794 -0.8983 1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5318 -0.3082 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3142 -1.0646 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3146 -0.4878 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 0.8825 -1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6822 1.6410 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3147 1.0720 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2029 -1.8657 2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1468 -2.1492 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9773 -1.1091 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3110 1.3412 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8162 2.7035 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 1.6516 1.0136 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