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Molecule
3-Chlorotoluene
CAS: 108-41-8 · C7H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 108-41-8
- Molecular Formula
- C7H7Cl
- Molecular Mass
- 126.59 g/mol
Identifiers
CAS Registry Number
108-41-8
SMILES
Cc1cccc(Cl)c1
InChI Key
OSOUNOBYRMOXQQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
Names and Synonyms
- 3-Chlorotoluene Systematic Name
- Benzene, 1-chloro-3-methyl- Synonym
- Toluene, m-chloro- Synonym
- 1-Chloro-3-methylbenzene Synonym
- 3-Chloro-1-methylbenzene Synonym
- m-Tolyl chloride Synonym
- 3-Chlorotoluene Synonym
- 1-Methyl-3-chlorobenzene Synonym
- 3-Methylchlorobenzene Synonym
- m-Chlorotoluene Synonym
- m-Methylchlorobenzene Synonym
- NSC 8767 Synonym
- 3-Methylphenyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.59 g/mol | CAS Common Chemistry |
| 126.586 g/mol | RDKit | |
| 126.583 g/mol | chempirical lib | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.07215 g/cm3 @ 20.00 °C | CAS Common Chemistry | |
| Boiling Point | 161.8 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OSOUNOBYRMOXQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -47.8 °C | CAS Common Chemistry |
| Name | 3-Chlorotoluene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.6484200000000007 | RDKit |
| 2.6484 | RDKit | |
| Molar Refractivity | 36.189 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 126.023627904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 126.59 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7Cl.
