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Benzyl Chloromethyl Ether
CAS: 3587-60-8 | C8H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3587-60-8
Molecular Formula:
C8H9ClO
Molecular Mass:
156.61 g/mol
Names and Synonyms:
Benzyl Chloromethyl Ether
Benzene, [(chloromethoxy)methyl]-
Ether, benzyl chloromethyl
[(Chloromethoxy)methyl]benzene
Benzyl chloromethyl ether
Benzyloxymethyl chloride
Chloromethyl benzyl ether
Chloromethyl phenylmethyl ether
BOMCl
Identifiers:
SMILES:
ClCOCc1ccccc1
InChI:
InChI=1S/C8H9ClO/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6-7H2
Key Properties
Boiling Point
103 °C @ Press: 13 Torr
CAS Common Chemistry
Density
1.14 g/cm³
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 | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1350 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 103 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCOCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LADPCMZCENPFGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzyl chloromethyl ether | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.3995000000000006 | RDKit |
| Molar Refractivity | 41.95100000000002 | RDKit |
