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Molecule
9-Chloroanthracene
CAS: 716-53-0 · C14H9Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 716-53-0
- Molecular Formula
- C14H9Cl
- Molecular Mass
- 212.68 g/mol
Identifiers
CAS Registry Number
716-53-0
SMILES
Clc1c2ccccc2cc2ccccc12
InChI Key
KULLJOPUZUWTMF-UHFFFAOYSA-N
InChI
InChI=1S/C14H9Cl/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H
Names and Synonyms
- 9-Chloroanthracene Systematic Name
- Anthracene, 9-chloro- Synonym
- 9-Chloroanthracene Synonym
- 10-Chloroanthracene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.68 g/mol | CAS Common Chemistry |
| 212.67899999999997 g/mol | RDKit | |
| 212.679 g/mol | RDKit | |
| 212.676 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=2C=CC=CC2C=C3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9Cl/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=KULLJOPUZUWTMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51-51.5 °C | CAS Common Chemistry |
| Name | 9-Chloroanthracene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.6464000000000025 | RDKit |
| 4.6464 | RDKit | |
| Molar Refractivity | 66.46400000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 212.039277968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 212.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H9Cl.
