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1-Chloronaphthalene
CAS: 90-13-1 | C10H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90-13-1
Molecular Formula:
C10H7Cl
Molecular Mass:
162.62 g/mol
Names and Synonyms:
1-Chloronaphthalene
Naphthalene, 1-chloro-
1-Chloronaphthalene
α-Chloronaphthalene
1-Naphthyl chloride
α-Naphthyl chloride
1-Naphthalenyl chloride
PCN 1
NSC 6166
1-Chloronaphthaline
Identifiers:
SMILES:
Clc1cccc2ccccc12
InChI:
InChI=1S/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
Key Properties
Boiling Point
259.3 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-2.5 °C
CAS Common Chemistry
Density
1.19 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 | 162.62 g/mol | CAS Common Chemistry |
| 162.61899999999997 g/mol | RDKit | |
| 162.023627904 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.19382 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Chloronaphthalene | CAS Common Chemistry |
| Boiling Point | 259.3 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=JTPNRXUCIXHOKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -2.5 °C | CAS Common Chemistry |
| Name | 1-Chloronaphthalene | 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 | 3.4932000000000016 | RDKit |
| Molar Refractivity | 48.95800000000003 | RDKit |
