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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 Mass:
117.15 g/mol
Names and Synonyms:
3-Ethynylaniline
Benzenamine, 3-ethynyl-
3-Ethynylbenzenamine
(3-Aminophenyl)acetylene
m-Ethynylaniline
3-Ethynylaniline
1-Amino-3-ethynylbenzene
(m-Aminophenyl)acetylene
(3-Ethynylphenyl)amine
3-Acetylenylaniline
3-Amino-1-ethynylbenzene
Identifiers:
SMILES:
C#Cc1cccc(N)c1
InChI:
InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2
Key Properties
Boiling Point
78-80 °C @ Press: 0.2 Torr
CAS Common Chemistry
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.15 g/mol | CAS Common Chemistry |
| 117.151 g/mol | RDKit | |
| 117.057849224 g/mol | RDKit | |
| Boiling Point | 78-80 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | C#CC1=CC=CC(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NNKQLUVBPJEUOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Ethynylaniline | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.2501000000000002 | RDKit |
| Molar Refractivity | 38.78940000000001 | RDKit |
