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
3.3408 -0.4045 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1343 -0.2651 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7183 -0.0861 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1629 1.1616 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2193 1.3556 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0195 0.2281 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4895 -1.0452 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1117 -1.1712 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3939 -0.5252 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 2.0667 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6752 2.3283 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0958 0.4080 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1618 -1.8729 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2782 -2.1781 -0.0762 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