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Molecule
1-Methylnaphthalene
CAS: 90-12-0 · C11H10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90-12-0
- Molecular Formula
- C11H10
- Molecular Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
90-12-0
SMILES
Cc1cccc2ccccc12
InChI Key
QPUYECUOLPXSFR-UHFFFAOYSA-N
InChI
InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
Names and Synonyms
- 1-Methylnaphthalene Synonym
- Naphthalene, 1-methyl- Synonym
- 1-Methylnaphthalene Synonym
- α-Methylnaphthalene Synonym
- NSC 3574 Synonym
- Methynaph H Synonym
- Mechinafu H Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.201 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.025 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Methylnaphthalene | CAS Common Chemistry |
| Boiling Point | 240-243 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)C=CC=C2C | CAS Common Chemistry |
| InChI | InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QPUYECUOLPXSFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -22 °C | CAS Common Chemistry |
| Name | 1-Methylnaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.148220000000002 | RDKit |
| 3.1482 | RDKit | |
| Molar Refractivity | 48.68500000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 142.07825032 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 = 142.20 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
