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3-Ethynylaniline
CAS: 54060-30-9 | C8H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54060-30-9
Molecular Formula:
C8H7N
Molecular Weight:
117.151 g/mol
Names and Synonyms:
3-Ethynylaniline
3-Amino-1-ethynylbenzene
3-Acetylenylaniline
(3-Ethynylphenyl)amine
(m-Aminophenyl)acetylene
1-Amino-3-ethynylbenzene
3-Ethynylaniline
m-Ethynylaniline
(3-Aminophenyl)acetylene
3-Ethynylbenzenamine
Benzenamine, 3-ethynyl-
Identifiers:
SMILES:
C#Cc1cccc(N)c1
InChI:
InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.151 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.057849224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2501000000000002 | RDKit |
| molecular_mass | 117.15 g/mol | Legacy Database |
| cas-boiling-point | 78-80 °C @ Press: 0.2 Torr None | Legacy Database |
| cas-canonical-smile | C#CC1=CC=CC(N)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NNKQLUVBPJEUOR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Ethynylaniline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.78940000000001 | RDKit |
