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Molecule
9,10-Bis(Chloromethyl)Anthracene
CAS: 10387-13-0 · C16H12Cl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10387-13-0
- Molecular Formula
- C16H12Cl2
- Molecular Mass
- 275.18 g/mol
Identifiers
CAS Registry Number
10387-13-0
SMILES
ClCc1c2ccccc2c(CCl)c2ccccc12
InChI Key
UOSROERWQJTVNU-UHFFFAOYSA-N
InChI
InChI=1S/C16H12Cl2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-8H,9-10H2
Names and Synonyms
- 9,10-Bis(Chloromethyl)Anthracene Synonym
- Anthracene, 9,10-bis(chloromethyl)- Synonym
- 9,10-Bis(chloromethyl)anthracene Synonym
- 9,10-Di(chloromethyl)anthracene Synonym
- NSC 81650 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.18 g/mol | CAS Common Chemistry |
| 275.178 g/mol | RDKit | |
| 275.172 g/mol | chempirical lib | |
| Canonical SMILES | ClCC1=C2C=CC=CC2=C(C=3C=CC=CC31)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C16H12Cl2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-8H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UOSROERWQJTVNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233-240 °C | CAS Common Chemistry |
| Name | 9,10-Bis(chloromethyl)anthracene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.470600000000003 | RDKit |
| 5.4706 | RDKit | |
| Molar Refractivity | 80.56800000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 274.031605744 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 = 275.18 g/mol. Edit any field — others recompute live.
