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Molecule
9-(Chloromethyl)Anthracene
CAS: 24463-19-2 · C15H11Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24463-19-2
- Molecular Formula
- C15H11Cl
- Molecular Mass
- 226.71 g/mol
Identifiers
CAS Registry Number
24463-19-2
SMILES
ClCc1c2ccccc2cc2ccccc12
InChI Key
PCVRSXXPGXRVEZ-UHFFFAOYSA-N
InChI
InChI=1S/C15H11Cl/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9H,10H2
Names and Synonyms
- 9-(Chloromethyl)Anthracene Synonym
- Anthracene, 9-(chloromethyl)- Synonym
- 9-(Chloromethyl)anthracene Synonym
- 9-Anthracenylmethyl chloride Synonym
- NSC 241165 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.71 g/mol | CAS Common Chemistry |
| 226.706 g/mol | RDKit | |
| 226.703 g/mol | chempirical lib | |
| Canonical SMILES | ClCC=1C=2C=CC=CC2C=C3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C15H11Cl/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PCVRSXXPGXRVEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 9-(Chloromethyl)anthracene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.7318000000000024 | RDKit |
| 4.7318 | RDKit | |
| Molar Refractivity | 71.01100000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 226.054928032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 226.71 g/mol. Edit any field — others recompute live.
