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Chlorophene
CAS: 120-32-1 | C13H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-32-1
Molecular Formula:
C13H11ClO
Molecular Mass:
218.68 g/mol
Names and Synonyms:
Chlorophene
Phenol, 4-chloro-2-(phenylmethyl)-
o-Cresol, 4-chloro-α-phenyl-
4-Chloro-2-(phenylmethyl)phenol
2-Benzyl-4-chlorophenol
5-Chloro-2-hydroxydiphenylmethane
4-Chloro-α-phenyl-o-cresol
Clorofene
Clorophene
Santophen 1
Santophen
Ketolin H
Neosabenyl
o-Benzyl-p-chlorophenol
4-Chloro-2-benzylphenol
Chlorophene
Bio-Clave
Septiphene
p-Chloro-o-benzylphenol
2-Hydroxy-5-chlorodiphenylmethane
Preventol BP
Nipacide BCP
NSC 59989
Nipacide BCP 50
Septol
Identifiers:
SMILES:
Oc1ccc(Cl)cc1Cc1ccccc1
InChI:
InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2
Key Properties
Boiling Point
160-162 °C @ Press: 3.5 Torr
CAS Common Chemistry
Melting Point
48.5 °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 | 218.68 g/mol | CAS Common Chemistry |
| 218.68300000000002 g/mol | RDKit | |
| 218.049842652 g/mol | RDKit | |
| Boiling Point | 160-162 °C @ Press: 3.5 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(O)C(=C1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NCKMMSIFQUPKCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48.5 °C | CAS Common Chemistry |
| Name | Chlorophene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.6364000000000027 | RDKit |
| Molar Refractivity | 62.36480000000003 | RDKit |
