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Molecule
Benzyl Chloromethyl Ether
CAS: 3587-60-8 · C8H9ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3587-60-8
- Molecular Formula
- C8H9ClO
- Molecular Mass
- 156.61 g/mol
Identifiers
CAS Registry Number
3587-60-8
SMILES
ClCOCc1ccccc1
InChI Key
LADPCMZCENPFGV-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClO/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6-7H2
Names and Synonyms
- Benzyl Chloromethyl Ether Common Name
- Benzene, [(chloromethoxy)methyl]- Synonym
- Ether, benzyl chloromethyl Synonym
- [(Chloromethoxy)methyl]benzene Synonym
- Benzyl chloromethyl ether Synonym
- Benzyloxymethyl chloride Synonym
- Chloromethyl benzyl ether Synonym
- Chloromethyl phenylmethyl ether Synonym
- BOMCl 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 | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1350 g/cm3 @ 20 °C | 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 |
| 2.3995 | RDKit | |
| 2.33 | chempirical lib | |
| Molar Refractivity | 41.95100000000002 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 | 103 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 156.61 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9ClO.
