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
3.2049 -0.5556 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0571 -0.3564 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 -0.1142 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2668 -1.1107 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5736 -0.8733 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 0.3436 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0450 1.3357 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2649 1.1066 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2230 -0.7406 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 -2.0555 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2758 -1.6923 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0233 0.5288 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3695 2.2903 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0279 1.8937 0.4044 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