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Molecule
4-Methoxybenzyl Chloride
CAS: 824-94-2 · C8H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 824-94-2
- Molecular Formula
- C8H9ClO
- Molecular Mass
- 156.61 g/mol
Identifiers
CAS Registry Number
824-94-2
SMILES
COc1ccc(CCl)cc1
InChI Key
MOHYOXXOKFQHDC-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3
Names and Synonyms
- 4-Methoxybenzyl Chloride Synonym
- Benzene, 1-(chloromethyl)-4-methoxy- Synonym
- Anisole, p-(chloromethyl)- Synonym
- 1-(Chloromethyl)-4-methoxybenzene Synonym
- p-Methoxybenzyl chloride Synonym
- 4-Methoxybenzyl chloride Synonym
- p-Anisyl chloride Synonym
- p-(Chloromethyl)anisole Synonym
- α-Chloro-4-methoxytoluene Synonym
- 4-(Chloromethyl)anisole Synonym
- p-(Chloromethyl)(methoxy)benzene Synonym
- 4-(Chloromethyl)-1-methoxybenzene Synonym
- NSC 172955 Synonym
- 1-(Chloromethyl)-4-(methyloxy)benzene Synonym
- α-Chloro-p-methoxytoluene Synonym
- 4-(Chloromethyl)phenyl methyl ether Synonym
- 4-Methyloxybenzyl chloride Synonym
- PBMCl Synonym
- PMBCl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.61 g/mol | CAS Common Chemistry |
| 156.61200000000002 g/mol | RDKit | |
| 156.612 g/mol | RDKit | |
| 156.609 g/mol | chempirical lib | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.072 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 262.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MOHYOXXOKFQHDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24.5 °C | CAS Common Chemistry |
| Name | 4-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 |
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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Quick conversion
MW = 156.61 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9ClO.
