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2-Methoxybenzyl Chloride
CAS: 7035-02-1 | C8H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7035-02-1
Molecular Formula:
C8H9ClO
Molecular Mass:
156.61 g/mol
Names and Synonyms:
2-Methoxybenzyl Chloride
Benzene, 1-(chloromethyl)-2-methoxy-
Anisole, o-(chloromethyl)-
1-(Chloromethyl)-2-methoxybenzene
2-Methoxybenzyl chloride
o-Methoxybenzyl chloride
2-(Chloromethyl)anisole
Identifiers:
SMILES:
COc1ccccc1CCl
InChI:
InChI=1S/C8H9ClO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,6H2,1H3
Key Properties
Boiling Point
111-112 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
29-30 °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 |
| 156.61199999999997 g/mol | RDKit | |
| 156.034192588 g/mol | RDKit | |
| Boiling Point | 111-112 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCC=1C=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UAWVMPOAIVZWFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29-30 °C | CAS Common Chemistry |
| Name | 2-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 |
