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Molecule
1-(Chlorophenylmethyl)-2-Methylbenzene
CAS: 41870-52-4 · C14H13Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41870-52-4
- Molecular Formula
- C14H13Cl
- Molecular Mass
- 216.71 g/mol
Identifiers
CAS Registry Number
41870-52-4
SMILES
Cc1ccccc1C(Cl)c1ccccc1
InChI Key
VTZTUKIBJQCCMO-UHFFFAOYSA-N
InChI
InChI=1S/C14H13Cl/c1-11-7-5-6-10-13(11)14(15)12-8-3-2-4-9-12/h2-10,14H,1H3
Names and Synonyms
- 1-(Chlorophenylmethyl)-2-Methylbenzene Systematic Name
- Benzene, 1-(chlorophenylmethyl)-2-methyl- Synonym
- Methane, chlorophenyl-o-tolyl- Synonym
- 1-(Chlorophenylmethyl)-2-methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.71 g/mol | CAS Common Chemistry |
| 216.711 g/mol | RDKit | |
| 216.708 g/mol | chempirical lib | |
| Canonical SMILES | ClC(C=1C=CC=CC1)C=2C=CC=CC2C | CAS Common Chemistry |
| InChI | InChI=1S/C14H13Cl/c1-11-7-5-6-10-13(11)14(15)12-8-3-2-4-9-12/h2-10,14H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VTZTUKIBJQCCMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Chlorophenylmethyl)-2-methylbenzene | 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 | 4.323220000000004 | RDKit |
| 4.3232 | RDKit | |
| Molar Refractivity | 65.31700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 216.070578096 g/mol | RDKit |
| Boiling Point | 118-119 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 216.71 g/mol. Edit any field — others recompute live.
