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
3.2529 0.2612 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0909 0.1697 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6924 0.0732 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0506 1.1688 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3955 1.0822 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9832 -0.1677 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2849 -1.3002 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 -1.1553 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2892 0.3448 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4101 2.1454 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9815 1.9378 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0326 -0.2565 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7248 -2.2871 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6540 -2.0163 0.5040 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