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3-Methylisoquinoline
CAS: 1125-80-0 | C10H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1125-80-0
Molecular Formula:
C10H9N
Molecular Mass:
143.19 g/mol
Names and Synonyms:
3-Methylisoquinoline
Isoquinoline, 3-methyl-
3-Methylisoquinoline
NSC 4619
NSC 475
Identifiers:
SMILES:
Cc1cc2ccccc2cn1
InChI:
InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3
Key Properties
Boiling Point
249 °C
CAS Common Chemistry
Melting Point
68 °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 | 249 °C | CAS Common Chemistry |
| Canonical SMILES | N1=CC2=CC=CC=C2C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FVVXWRGARUACNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | 3-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 |
