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Molecule
3-Phenoxybenzyl Chloride
CAS: 53874-66-1 · C13H11ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53874-66-1
- Molecular Formula
- C13H11ClO
- Molecular Mass
- 218.68 g/mol
Identifiers
CAS Registry Number
53874-66-1
SMILES
ClCc1cccc(Oc2ccccc2)c1
InChI Key
QUYVTGFWFHQVRO-UHFFFAOYSA-N
InChI
InChI=1S/C13H11ClO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H,10H2
Names and Synonyms
- 3-Phenoxybenzyl Chloride Synonym
- Benzene, 1-(chloromethyl)-3-phenoxy- Synonym
- 1-(Chloromethyl)-3-phenoxybenzene Synonym
- m-Phenoxybenzyl chloride Synonym
- 3-Phenoxybenzyl chloride Synonym
- α-Chloro-m-tolyl phenyl ether Synonym
- 3-Phenoxy-α-chlorotoluene Synonym
- 3-Phenoxyphenylmethyl chloride Synonym
- 1-Chloromethyl-3-phenoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.68 g/mol | CAS Common Chemistry |
| 218.683 g/mol | RDKit | |
| Canonical SMILES | ClCC=1C=CC=C(OC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11ClO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QUYVTGFWFHQVRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Phenoxybenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.217700000000003 | RDKit |
| 4.2177 | RDKit | |
| Molar Refractivity | 62.515000000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 218.049842652 g/mol | RDKit |
| Boiling Point | 135-137 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 218.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H11ClO.
