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Isoquinoline
CAS: 119-65-3 | C9H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119-65-3
Molecular Formula:
C9H7N
Molecular Mass:
129.16 g/mol
Names and Synonyms:
Isoquinoline
Isoquinoline
Benzo[c]pyridine
2-Azanaphthalene
2-Benzazine
Benzopyridine
β-Quinoline
NSC 3395
Identifiers:
SMILES:
c1ccc2cnccc2c1
InChI:
InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
Key Properties
Boiling Point
243.2 °C
CAS Common Chemistry
Melting Point
26.47 °C
CAS Common Chemistry
Density
1.10 g/cm³
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 | 129.16 g/mol | CAS Common Chemistry |
| 129.16199999999998 g/mol | RDKit | |
| 129.057849224 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.099 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isoquinoline | CAS Common Chemistry |
| Boiling Point | 243.2 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=AWJUIBRHMBBTKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 26.47 °C | CAS Common Chemistry |
| Name | Isoquinoline | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.2348 | RDKit |
| Molar Refractivity | 41.743000000000016 | RDKit |
