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Molecule
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
Identifiers
CAS Registry Number
90-13-1
SMILES
Clc1cccc2ccccc12
InChI Key
JTPNRXUCIXHOKM-UHFFFAOYSA-N
InChI
InChI=1S/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
Names and Synonyms
- 1-Chloronaphthalene Synonym
- Naphthalene, 1-chloro- Synonym
- 1-Chloronaphthalene Synonym
- α-Chloronaphthalene Synonym
- 1-Naphthyl chloride Synonym
- α-Naphthyl chloride Synonym
- 1-Naphthalenyl chloride Synonym
- PCN 1 Synonym
- NSC 6166 Synonym
- 1-Chloronaphthaline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.62 g/mol | CAS Common Chemistry |
| 162.61899999999997 g/mol | RDKit | |
| 162.619 g/mol | RDKit | |
| 162.616 g/mol | chempirical lib | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.19382 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Chloronaphthalene | 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 |
| 3.4932 | RDKit | |
| Molar Refractivity | 48.95800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.023627904 g/mol | RDKit |
| Boiling Point | 259.3 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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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Quick conversion
MW = 162.62 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
