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Molecule
1-Methylisoquinoline
CAS: 1721-93-3 · C10H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1721-93-3
- Molecular Formula
- C10H9N
- Molecular Mass
- 143.19 g/mol
Identifiers
CAS Registry Number
1721-93-3
SMILES
Cc1nccc2ccccc12
InChI Key
PBYMYAJONQZORL-UHFFFAOYSA-N
InChI
InChI=1S/C10H9N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-7H,1H3
Names and Synonyms
- 1-Methylisoquinoline Synonym
- Isoquinoline, 1-methyl- Synonym
- 1-Methylisoquinoline Synonym
- Isoquinaldine Synonym
- NSC 101175 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.19 g/mol | CAS Common Chemistry |
| 143.18899999999996 g/mol | RDKit | |
| 143.189 g/mol | RDKit | |
| Boiling Point | 248 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=2C=CC=CC2C1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PBYMYAJONQZORL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 10 °C | CAS Common Chemistry |
| Name | 1-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 |
| 12.36 Ų | chempirical lib | |
| LogP | 2.5432200000000007 | RDKit |
| 2.5432 | RDKit | |
| Molar Refractivity | 46.48000000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 143.073499288 g/mol | RDKit |
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 = 143.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9N.
