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Molecule
Chlorodiphenylmethane
CAS: 90-99-3 · C13H11Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90-99-3
- Molecular Formula
- C13H11Cl
- Molecular Mass
- 202.68 g/mol
Identifiers
CAS Registry Number
90-99-3
SMILES
ClC(c1ccccc1)c1ccccc1
InChI Key
ZDVDCDLBOLSVGM-UHFFFAOYSA-N
InChI
InChI=1S/C13H11Cl/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H
Names and Synonyms
- Chlorodiphenylmethane Synonym
- Benzene, 1,1′-(chloromethylene)bis- Synonym
- Methane, chlorodiphenyl- Synonym
- 1,1′-(Chloromethylene)bis[benzene] Synonym
- Chlorodiphenylmethane Synonym
- Benzhydryl chloride Synonym
- Diphenylchloromethane Synonym
- Diphenylmethyl chloride Synonym
- α-Chlorodiphenylmethane Synonym
- NSC 76584 Synonym
- [Chloro(phenyl)methyl]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.68 g/mol | CAS Common Chemistry |
| 202.684 g/mol | RDKit | |
| 202.681 g/mol | chempirical lib | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1398 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | ClC(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11Cl/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H | CAS Common Chemistry |
| InChI Key | InChIKey=ZDVDCDLBOLSVGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20.5 °C | CAS Common Chemistry |
| Name | Chlorodiphenylmethane | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 4.014800000000003 | RDKit |
| 4.0148 | RDKit | |
| Molar Refractivity | 60.580000000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 202.054928032 g/mol | RDKit |
| Boiling Point | 173 °C @ 19 Torr | CAS Common Chemistry |
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
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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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Quick conversion
MW = 202.68 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H11Cl.
