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9,10-Bis(Chloromethyl)Anthracene
CAS: 10387-13-0 | C16H12Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10387-13-0
Molecular Formula:
C16H12Cl2
Molecular Mass:
275.18 g/mol
Names and Synonyms:
9,10-Bis(Chloromethyl)Anthracene
Anthracene, 9,10-bis(chloromethyl)-
9,10-Bis(chloromethyl)anthracene
9,10-Di(chloromethyl)anthracene
NSC 81650
Identifiers:
SMILES:
ClCc1c2ccccc2c(CCl)c2ccccc12
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
Key Properties
Melting Point
233-240 °C
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 | 275.18 g/mol | CAS Common Chemistry |
| 275.178 g/mol | RDKit | |
| 274.031605744 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 80.56800000000004 | RDKit |
