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4-Benzyloxybenzyl Chloride
CAS: 836-42-0 | C14H13ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
836-42-0
Molecular Formula:
C14H13ClO
Molecular Mass:
232.71 g/mol
Names and Synonyms:
4-Benzyloxybenzyl Chloride
Benzene, 1-(chloromethyl)-4-(phenylmethoxy)-
Ether, benzyl α-chloro-p-tolyl
1-(Chloromethyl)-4-(phenylmethoxy)benzene
p-(Benzyloxy)benzyl chloride
4-Benzyloxybenzyl chloride
1-(Benzyloxy)-4-(chloromethyl)benzene
NSC 131670
1-(Chloromethyl)-4-(benzyloxy)benzene
Identifiers:
SMILES:
ClCc1ccc(OCc2ccccc2)cc1
InChI:
InChI=1S/C14H13ClO/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9H,10-11H2
Key Properties
Melting Point
76-78 °C @ Solvent: Ligroine
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 | 232.71 g/mol | CAS Common Chemistry |
| 232.065492716 g/mol | RDKit | |
| Canonical SMILES | ClCC1=CC=C(OCC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H13ClO/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9H,10-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UYQPSKUPEXAQRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-78 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 4-Benzyloxybenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.004400000000002 | RDKit |
| Molar Refractivity | 66.77300000000004 | RDKit |
