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Molecule
1-(Chloromethyl)-2-Methylnaphthalene
CAS: 6626-23-9 · C12H11Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6626-23-9
- Molecular Formula
- C12H11Cl
- Molecular Mass
- 190.67 g/mol
Identifiers
CAS Registry Number
6626-23-9
SMILES
Cc1ccc2ccccc2c1CCl
InChI Key
STBYRSZXHDPASK-UHFFFAOYSA-N
InChI
InChI=1S/C12H11Cl/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h2-7H,8H2,1H3
Names and Synonyms
- 1-(Chloromethyl)-2-Methylnaphthalene Synonym
- Naphthalene, 1-(chloromethyl)-2-methyl- Synonym
- 1-(Chloromethyl)-2-methylnaphthalene Synonym
- 1-Chloromethyl-2-methylnaphthalene Synonym
- NSC 59830 Synonym
- 2-Methyl-1-chloromethylnaphthalene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.67 g/mol | CAS Common Chemistry |
| 190.67299999999997 g/mol | RDKit | |
| 190.673 g/mol | RDKit | |
| Boiling Point | 125-126 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC=1C=2C=CC=CC2C=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C12H11Cl/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h2-7H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=STBYRSZXHDPASK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65 °C | CAS Common Chemistry |
| Name | 1-(Chloromethyl)-2-methylnaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.8870200000000024 | RDKit |
| 3.887 | RDKit | |
| Molar Refractivity | 58.242000000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 190.054928032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 190.67 g/mol. Edit any field — others recompute live.
