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Molecule
3-Ethynylaniline
CAS: 54060-30-9 · C8H7N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54060-30-9
- Molecular Formula
- C8H7N
- Molecular Mass
- 117.15 g/mol
Identifiers
CAS Registry Number
54060-30-9
SMILES
C#Cc1cccc(N)c1
InChI Key
NNKQLUVBPJEUOR-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2
Names and Synonyms
- 3-Ethynylaniline Systematic Name
- Benzenamine, 3-ethynyl- Synonym
- 3-Ethynylbenzenamine Synonym
- (3-Aminophenyl)acetylene Synonym
- m-Ethynylaniline Synonym
- 3-Ethynylaniline Synonym
- 1-Amino-3-ethynylbenzene Synonym
- (m-Aminophenyl)acetylene Synonym
- (3-Ethynylphenyl)amine Synonym
- 3-Acetylenylaniline Synonym
- 3-Amino-1-ethynylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.15 g/mol | CAS Common Chemistry |
| 117.151 g/mol | RDKit | |
| 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 |
| 1.2501 | RDKit | |
| Molar Refractivity | 38.78940000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 117.057849224 g/mol | RDKit |
| Boiling Point | 78-80 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 117.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7N.
