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
3.0374 -0.4168 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9368 -0.2736 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6395 -0.0867 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2782 1.1254 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9560 1.3004 1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8511 0.2557 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5143 -0.9655 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2804 -1.1151 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9965 -0.5302 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9545 1.9760 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2514 2.2513 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8273 0.3623 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1896 -1.8179 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0271 -2.0654 -0.3416 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