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Molecule
2-Methylbenzyl Chloride
CAS: 552-45-4 · C8H9Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 552-45-4
- Molecular Formula
- C8H9Cl
- Molecular Mass
- 140.61 g/mol
Identifiers
CAS Registry Number
552-45-4
SMILES
Cc1ccccc1CCl
InChI Key
VQRBXYBBGHOGFT-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3
Names and Synonyms
- 2-Methylbenzyl Chloride Systematic Name
- Benzene, 1-(chloromethyl)-2-methyl- Synonym
- o-Methylbenzyl chloride Synonym
- α-Chloro-o-xylene Synonym
- 2-Methylbenzyl chloride Synonym
- 2-(Chloromethyl)toluene Synonym
- o-Chloromethyltoluene Synonym
- 1-Methyl-2-chloromethylbenzene Synonym
- o-Xylene, α-chloro- Synonym
- 1-(Chloromethyl)-2-methylbenzene Synonym
- ω-Chloro-o-xylene Synonym
- o-Xylyl chloride Synonym
- o-Xylyl-α-chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.61 g/mol | CAS Common Chemistry |
| 140.613 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.083 g/cm3 @ 21 °C | CAS Common Chemistry | |
| Boiling Point | 195-203 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VQRBXYBBGHOGFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96.7 °C | CAS Common Chemistry |
| Name | 2-Methylbenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.7338200000000006 | RDKit |
| 2.7338 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 40.73600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 140.039277968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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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Quick conversion
MW = 140.61 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9Cl.
