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3-Methoxybenzyl Chloride
CAS: 824-98-6 | C8H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
824-98-6
Molecular Formula:
C8H9ClO
Molecular Mass:
156.61 g/mol
Names and Synonyms:
3-Methoxybenzyl Chloride
5-Methoxybenzyl chloride
Benzene, 1-(chloromethyl)-3-methoxy-
Anisole, m-(chloromethyl)-
1-(Chloromethyl)-3-methoxybenzene
α-Chloro-m-methoxytoluene
m-(Chloromethyl)anisole
3-Methoxybenzyl chloride
m-Methoxybenzyl chloride
(3-Methoxyphenyl)methyl chloride
3-(Chloromethyl)anisole
NSC 268684
3-(Chloromethyl)phenyl methyl ether
Identifiers:
SMILES:
COc1cccc(CCl)c1
InChI:
InChI=1S/C8H9ClO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3
Key Properties
Boiling Point
124 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
37-41 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.61 g/mol | CAS Common Chemistry |
| 156.612 g/mol | RDKit | |
| 156.034192588 g/mol | RDKit | |
| Boiling Point | 124 °C @ Press: 13 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 42.55100000000002 | RDKit |
