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
3.0552 1.4101 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9625 0.8974 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 0.3021 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4212 0.8779 0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6691 0.3158 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8760 -0.8544 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8521 -1.4732 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3893 -0.8772 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0266 1.8719 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1993 1.8131 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4824 0.7709 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8475 -1.3481 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9831 -2.3924 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2446 -1.3141 -1.1915 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