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6-Methylisoquinoline
CAS: 42398-73-2 | C10H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42398-73-2
Molecular Formula:
C10H9N
Molecular Mass:
143.19 g/mol
Names and Synonyms:
6-Methylisoquinoline
Isoquinoline, 6-methyl-
6-Methylisoquinoline
Identifiers:
SMILES:
Cc1ccc2cnccc2c1
InChI:
InChI=1S/C10H9N/c1-8-2-3-10-7-11-5-4-9(10)6-8/h2-7H,1H3
Key Properties
Boiling Point
265.5 °C
CAS Common Chemistry
Melting Point
85.5 °C
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 | 143.19 g/mol | CAS Common Chemistry |
| 143.189 g/mol | RDKit | |
| 143.073499288 g/mol | RDKit | |
| Boiling Point | 265.5 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=2C=C(C=CC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9N/c1-8-2-3-10-7-11-5-4-9(10)6-8/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PPEJLOXOMBAXES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85.5 °C | CAS Common Chemistry |
| Name | 6-Methylisoquinoline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 2.5432200000000007 | RDKit |
| Molar Refractivity | 46.480000000000025 | RDKit |
