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Molecule
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
Identifiers
CAS Registry Number
120-32-1
SMILES
Oc1ccc(Cl)cc1Cc1ccccc1
InChI Key
NCKMMSIFQUPKCK-UHFFFAOYSA-N
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
Names and Synonyms
- Chlorophene Common Name
- Phenol, 4-chloro-2-(phenylmethyl)- Synonym
- o-Cresol, 4-chloro-α-phenyl- Synonym
- 4-Chloro-2-(phenylmethyl)phenol Synonym
- 2-Benzyl-4-chlorophenol Synonym
- 5-Chloro-2-hydroxydiphenylmethane Synonym
- 4-Chloro-α-phenyl-o-cresol Synonym
- Clorofene Synonym
- Clorophene Synonym
- Santophen 1 Synonym
- Santophen Synonym
- Ketolin H Synonym
- Neosabenyl Synonym
- o-Benzyl-p-chlorophenol Synonym
- 4-Chloro-2-benzylphenol Synonym
- Chlorophene Synonym
- Bio-Clave Synonym
- Septiphene Synonym
- p-Chloro-o-benzylphenol Synonym
- 2-Hydroxy-5-chlorodiphenylmethane Synonym
- Preventol BP Synonym
- Nipacide BCP Synonym
- NSC 59989 Synonym
- Nipacide BCP 50 Synonym
- Septol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.68 g/mol | CAS Common Chemistry |
| 218.68300000000002 g/mol | RDKit | |
| 218.683 g/mol | RDKit | |
| 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 |
| 3.6364 | RDKit | |
| Molar Refractivity | 62.36480000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 218.049842652 g/mol | RDKit |
| Boiling Point | 160-162 °C @ 3.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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
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MW = 218.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H11ClO.
