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Molecule
1-(Chloromethyl)Naphthalene
CAS: 86-52-2 · C11H9Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86-52-2
- Molecular Formula
- C11H9Cl
- Molecular Mass
- 176.65 g/mol
Identifiers
CAS Registry Number
86-52-2
SMILES
ClCc1cccc2ccccc12
InChI Key
XMWGTKZEDLCVIG-UHFFFAOYSA-N
InChI
InChI=1S/C11H9Cl/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2
Names and Synonyms
- 1-(Chloromethyl)Naphthalene Systematic Name
- Naphthalene, 1-(chloromethyl)- Synonym
- 1-(Chloromethyl)naphthalene Synonym
- α-(Chloromethyl)naphthalene Synonym
- 1-Naphthylmethyl chloride Synonym
- α-Naphthylmethyl chloride Synonym
- 1-Naphthalenylmethyl chloride Synonym
- NSC 8473 Synonym
- 1-Naphthalylmethyl chloride Synonym
- 1-(Chloromethyl)naphthalen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.65 g/mol | CAS Common Chemistry |
| 176.646 g/mol | RDKit | |
| 176.643 g/mol | chempirical lib | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.174 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 291.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9Cl/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XMWGTKZEDLCVIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | 1-(Chloromethyl)naphthalene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.5786000000000016 | RDKit |
| 3.5786 | RDKit | |
| Molar Refractivity | 53.505000000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 176.039277968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 176.65 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9Cl.
