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1-(Chloromethyl)Naphthalene
CAS: 86-52-2 | C11H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86-52-2
Molecular Formula:
C11H9Cl
Molecular Mass:
176.65 g/mol
Names and Synonyms:
1-(Chloromethyl)Naphthalene
Naphthalene, 1-(chloromethyl)-
1-(Chloromethyl)naphthalene
α-(Chloromethyl)naphthalene
1-Naphthylmethyl chloride
α-Naphthylmethyl chloride
1-Naphthalenylmethyl chloride
NSC 8473
1-Naphthalylmethyl chloride
1-(Chloromethyl)naphthalen
Identifiers:
SMILES:
ClCc1cccc2ccccc12
InChI:
InChI=1S/C11H9Cl/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2
Key Properties
Boiling Point
291.5 °C
CAS Common Chemistry
Melting Point
32 °C
CAS Common Chemistry
Density
1.17 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 | 176.65 g/mol | CAS Common Chemistry |
| 176.646 g/mol | RDKit | |
| 176.039277968 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.174 g/cm3 @ Temp: 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 |
| Molar Refractivity | 53.505000000000024 | RDKit |
