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
2.1987 2.5785 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3762 1.6267 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4381 0.5786 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3281 -0.2352 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5236 -1.3095 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3431 -1.6282 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2534 -0.8283 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3945 0.2664 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8992 3.4077 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9882 0.0170 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5352 -1.8592 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9961 -2.4859 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8638 -1.0365 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3187 0.9079 -1.9866 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