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Molecule
2-Chloroanthracene
CAS: 17135-78-3 · C14H9Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17135-78-3
- Molecular Formula
- C14H9Cl
- Molecular Mass
- 212.68 g/mol
Identifiers
CAS Registry Number
17135-78-3
SMILES
Clc1ccc2cc3ccccc3cc2c1
InChI Key
OWFINXQLBMJDJQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H9Cl/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H
Names and Synonyms
- 2-Chloroanthracene Systematic Name
- Anthracene, 2-chloro- Synonym
- 2-Chloroanthracene Synonym
- NSC 408454 Synonym
- 2-Chloroanthrancene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.68 g/mol | CAS Common Chemistry |
| 212.679 g/mol | RDKit | |
| 212.676 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC2=CC=3C=CC=CC3C=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9Cl/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=OWFINXQLBMJDJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217-218 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 2-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 | 66.46400000000001 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
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.
External Resources
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MW = 212.68 g/mol. Edit any field — others recompute live.
