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Molecule
4-Chlorobenzhydryl Chloride
CAS: 134-83-8 · C13H10Cl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 134-83-8
- Molecular Formula
- C13H10Cl2
- Molecular Mass
- 237.13 g/mol
Identifiers
CAS Registry Number
134-83-8
SMILES
Clc1ccc(C(Cl)c2ccccc2)cc1
InChI Key
ALKWTKGPKKAZMN-UHFFFAOYSA-N
InChI
InChI=1S/C13H10Cl2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13H
Names and Synonyms
- 4-Chlorobenzhydryl Chloride Synonym
- Benzene, 1-chloro-4-(chlorophenylmethyl)- Synonym
- Chloro(p-chlorophenyl)phenylmethane Synonym
- 4-Chlorobenzhydryl chloride Synonym
- p-Chlorobenzhydryl chloride Synonym
- NSC 49126 Synonym
- Methane, chloro(p-chlorophenyl)phenyl- Synonym
- 1-Chloro-4-(chlorophenylmethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.13 g/mol | CAS Common Chemistry |
| 237.12900000000002 g/mol | RDKit | |
| 237.129 g/mol | RDKit | |
| 237.123 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)C(Cl)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10Cl2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13H | CAS Common Chemistry |
| InChI Key | InChIKey=ALKWTKGPKKAZMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chlorobenzhydryl chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.668200000000003 | RDKit |
| 4.6682 | RDKit | |
| Molar Refractivity | 65.59000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 236.01595568 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 = 237.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10Cl2.
