Back to Search
Molecule
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
Identifiers
CAS Registry Number
836-42-0
SMILES
ClCc1ccc(OCc2ccccc2)cc1
InChI Key
UYQPSKUPEXAQRJ-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Benzyloxybenzyl Chloride Synonym
- Benzene, 1-(chloromethyl)-4-(phenylmethoxy)- Synonym
- Ether, benzyl α-chloro-p-tolyl Synonym
- 1-(Chloromethyl)-4-(phenylmethoxy)benzene Synonym
- p-(Benzyloxy)benzyl chloride Synonym
- 4-Benzyloxybenzyl chloride Synonym
- 1-(Benzyloxy)-4-(chloromethyl)benzene Synonym
- NSC 131670 Synonym
- 1-(Chloromethyl)-4-(benzyloxy)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.71 g/mol | CAS Common Chemistry |
| 232.707 g/mol | chempirical lib | |
| 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 |
| 4.0044 | RDKit | |
| Molar Refractivity | 66.77300000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 232.065492716 g/mol | RDKit |
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
Convert
Quick conversion
MW = 232.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H13ClO.
