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
2.3395 -0.8572 -2.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5037 -0.5614 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5102 -0.1916 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6371 0.5016 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5972 0.8620 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 0.5269 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2973 -0.1644 1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6439 -0.5102 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0576 -1.1279 -3.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7469 0.7546 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4890 1.4131 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1953 0.8181 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 -0.4078 2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5389 -1.0560 1.1384 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