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
3.2506 0.7409 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0756 0.4697 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6731 0.1505 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 -0.1008 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3367 -0.4056 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9950 -0.4545 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3254 -0.2028 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0122 0.1005 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2997 0.9871 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5195 -0.0619 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8650 -0.6030 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0535 -0.6886 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8339 -0.2374 -2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5780 0.3058 -2.1781 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