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4-Phenylbenzyl Chloride
CAS: 1667-11-4 | C13H11Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1667-11-4
Molecular Formula:
C13H11Cl
Molecular Mass:
202.68 g/mol
Names and Synonyms:
4-Phenylbenzyl Chloride
1,1′-Biphenyl, 4-(chloromethyl)-
Biphenyl, 4-(chloromethyl)-
4-(Chloromethyl)-1,1′-biphenyl
p-Phenylbenzyl chloride
4-Phenylbenzyl chloride
4CMB
4-(Chloromethyl)biphenyl
1-(Chloromethyl)-4-phenylbenzene
NSC 16277
(1,1′-Biphenyl-4-yl)methyl chloride
Identifiers:
SMILES:
ClCc1ccc(-c2ccccc2)cc1
InChI:
InChI=1S/C13H11Cl/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2
Key Properties
Boiling Point
130 °C @ Press: 0.3 Torr
CAS Common Chemistry
Melting Point
68 °C
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 | 202.68 g/mol | CAS Common Chemistry |
| 202.684 g/mol | RDKit | |
| 202.054928032 g/mol | RDKit | |
| Boiling Point | 130 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCC=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11Cl/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HLQZCRVEEQKNMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | 4-Phenylbenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.092400000000003 | RDKit |
| Molar Refractivity | 61.43500000000003 | RDKit |
