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2-Chloroanthracene
CAS: 17135-78-3 | C14H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17135-78-3
Molecular Formula:
C14H9Cl
Molecular Mass:
212.68 g/mol
Names and Synonyms:
2-Chloroanthracene
Anthracene, 2-chloro-
2-Chloroanthracene
NSC 408454
2-Chloroanthrancene
Identifiers:
SMILES:
Clc1ccc2cc3ccccc3cc2c1
InChI:
InChI=1S/C14H9Cl/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H
Key Properties
Melting Point
217-218 °C @ Solvent: Acetic acid
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 | 212.68 g/mol | CAS Common Chemistry |
| 212.679 g/mol | RDKit | |
| 212.039277968 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 66.46400000000001 | RDKit |
