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Molecule
3-Methoxybenzyl Chloride
CAS: 824-98-6 · C8H9ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 824-98-6
- Molecular Formula
- C8H9ClO
- Molecular Mass
- 156.61 g/mol
Identifiers
CAS Registry Number
824-98-6
SMILES
COc1cccc(CCl)c1
InChI Key
VGISFWWEOGVMED-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3
Names and Synonyms
- 3-Methoxybenzyl Chloride Synonym
- 5-Methoxybenzyl chloride Synonym
- Benzene, 1-(chloromethyl)-3-methoxy- Synonym
- Anisole, m-(chloromethyl)- Synonym
- 1-(Chloromethyl)-3-methoxybenzene Synonym
- α-Chloro-m-methoxytoluene Synonym
- m-(Chloromethyl)anisole Synonym
- 3-Methoxybenzyl chloride Synonym
- m-Methoxybenzyl chloride Synonym
- (3-Methoxyphenyl)methyl chloride Synonym
- 3-(Chloromethyl)anisole Synonym
- NSC 268684 Synonym
- 3-(Chloromethyl)phenyl methyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.61 g/mol | CAS Common Chemistry |
| 156.612 g/mol | RDKit | |
| 156.609 g/mol | chempirical lib | |
| Canonical SMILES | ClCC=1C=CC=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VGISFWWEOGVMED-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37-41 °C | CAS Common Chemistry |
| Name | 3-Methoxybenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.434 | RDKit |
| 2.33 | chempirical lib | |
| Molar Refractivity | 42.55100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 156.034192588 g/mol | RDKit |
| Boiling Point | 124 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 156.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9ClO.
