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Molecule
9,10-Dichloroanthracene
CAS: 605-48-1 · C14H8Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 605-48-1
- Molecular Formula
- C14H8Cl2
- Molecular Mass
- 247.12 g/mol
Identifiers
CAS Registry Number
605-48-1
SMILES
Clc1c2ccccc2c(Cl)c2ccccc12
InChI Key
FKDIWXZNKAZCBY-UHFFFAOYSA-N
InChI
InChI=1S/C14H8Cl2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
Names and Synonyms
- 9,10-Dichloroanthracene Synonym
- Anthracene, 9,10-dichloro- Synonym
- 9,10-Dichloroanthracene Synonym
- NSC 42963 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.12 g/mol | CAS Common Chemistry |
| 247.12399999999997 g/mol | RDKit | |
| 247.124 g/mol | RDKit | |
| 247.118 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=2C=CC=CC2C(Cl)=C3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8Cl2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=FKDIWXZNKAZCBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139 °C | CAS Common Chemistry |
| Name | 9,10-Dichloroanthracene | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 5.299800000000001 | RDKit |
| 5.2998 | RDKit | |
| Molar Refractivity | 71.47400000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 246.000305616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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MW = 247.12 g/mol. Edit any field — others recompute live.
