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
2.9257 -0.3809 -1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8757 -0.2560 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6042 -0.1172 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1858 1.1427 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0174 1.3467 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8089 0.2519 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3863 -1.0093 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 -1.2031 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8500 -0.4763 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 1.9777 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2925 2.3559 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7566 0.4212 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0108 -1.8813 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1782 -2.1722 -0.3629 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