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
3.2495 -0.1731 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1027 -0.1805 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7585 -0.1747 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2302 -0.4866 -1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5831 -0.2962 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 0.1516 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1069 0.4852 1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1207 0.2475 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5173 -0.1588 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1619 -0.7583 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3289 -0.4807 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0438 0.2801 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4594 0.8288 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8998 0.7157 1.7031 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