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
2.2495 1.8538 1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4185 1.1573 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4932 0.4003 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0301 0.8320 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9705 0.0874 -1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3696 -1.1170 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 -1.5969 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0507 -0.8514 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9627 2.4465 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2916 1.7880 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3415 0.4905 -2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0934 -1.7131 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2539 -2.5595 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4463 -1.2179 1.7985 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