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
1.8702 1.3789 2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1896 0.8833 1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4010 0.2985 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7548 0.4065 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 -0.1566 -1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1542 -0.8538 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5238 -0.9725 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7539 -0.4036 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4645 1.8141 3.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6646 0.9601 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2967 -0.0570 -2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7586 -1.3028 -2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4149 -1.5065 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0325 -0.4885 1.8467 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