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Molecule
4-Phenylbenzyl Chloride
CAS: 1667-11-4 · C13H11Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1667-11-4
- Molecular Formula
- C13H11Cl
- Molecular Mass
- 202.68 g/mol
Identifiers
CAS Registry Number
1667-11-4
SMILES
ClCc1ccc(-c2ccccc2)cc1
InChI Key
HLQZCRVEEQKNMS-UHFFFAOYSA-N
InChI
InChI=1S/C13H11Cl/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2
Names and Synonyms
- 4-Phenylbenzyl Chloride Systematic Name
- 1,1′-Biphenyl, 4-(chloromethyl)- Synonym
- Biphenyl, 4-(chloromethyl)- Synonym
- 4-(Chloromethyl)-1,1′-biphenyl Synonym
- p-Phenylbenzyl chloride Synonym
- 4-Phenylbenzyl chloride Synonym
- 4CMB Synonym
- 4-(Chloromethyl)biphenyl Synonym
- 1-(Chloromethyl)-4-phenylbenzene Synonym
- NSC 16277 Synonym
- (1,1′-Biphenyl-4-yl)methyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.68 g/mol | CAS Common Chemistry |
| 202.684 g/mol | RDKit | |
| 202.681 g/mol | chempirical lib | |
| 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 |
| 4.0924 | RDKit | |
| Molar Refractivity | 61.43500000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 202.054928032 g/mol | RDKit |
| Boiling Point | 130 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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
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MW = 202.68 g/mol. Edit any field — others recompute live.
