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
3.1972 -0.3130 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0373 -0.2186 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6898 -0.0882 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2451 -0.2446 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0478 -0.1212 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9780 0.2016 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5674 0.3575 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2647 0.2346 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3476 -0.4051 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0294 -0.4692 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3677 -0.2477 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0130 0.2998 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3303 0.6251 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0226 0.3890 -2.3319 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