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
3.2795 -0.0345 -0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 -0.0373 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6974 -0.0236 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1044 -1.0956 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4412 -1.0892 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9874 0.0344 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2117 1.1402 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1199 1.0902 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3094 -0.0423 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3188 -1.9893 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0771 -1.9409 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0633 0.0214 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6787 2.0022 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7356 1.9643 0.6024 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