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3-Phenoxybenzyl Chloride
CAS: 53874-66-1 | C13H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53874-66-1
Molecular Formula:
C13H11ClO
Molecular Mass:
218.68 g/mol
Names and Synonyms:
3-Phenoxybenzyl Chloride
Benzene, 1-(chloromethyl)-3-phenoxy-
1-(Chloromethyl)-3-phenoxybenzene
m-Phenoxybenzyl chloride
3-Phenoxybenzyl chloride
α-Chloro-m-tolyl phenyl ether
3-Phenoxy-α-chlorotoluene
3-Phenoxyphenylmethyl chloride
1-Chloromethyl-3-phenoxybenzene
Identifiers:
SMILES:
ClCc1cccc(Oc2ccccc2)c1
InChI:
InChI=1S/C13H11ClO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H,10H2
Key Properties
Boiling Point
135-137 °C @ Press: 3 Torr
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 | 218.68 g/mol | CAS Common Chemistry |
| 218.683 g/mol | RDKit | |
| 218.049842652 g/mol | RDKit | |
| Boiling Point | 135-137 °C @ Press: 3 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 62.515000000000036 | RDKit |
