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Molecule
Dicofol
CAS: 115-32-2 · C14H9Cl5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115-32-2
- Molecular Formula
- C14H9Cl5O
- Molecular Mass
- 370.49 g/mol
Identifiers
CAS Registry Number
115-32-2
SMILES
OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChI Key
UOAMTSKGCBMZTC-UHFFFAOYSA-N
InChI
InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H
Names and Synonyms
- Dicofol Synonym
- Benzenemethanol, 4-chloro-α-(4-chlorophenyl)-α-(trichloromethyl)- Synonym
- Benzhydrol, 4,4′-dichloro-α-(trichloromethyl)- Synonym
- 4-Chloro-α-(4-chlorophenyl)-α-(trichloromethyl)benzenemethanol Synonym
- ENT 23,648 Synonym
- 1,1-Bis(4-chlorophenyl)-2,2,2-trichloroethanol Synonym
- 1,1-Bis(p-chlorophenyl)-2,2,2-trichloroethanol Synonym
- CPCA Synonym
- Dicofol Synonym
- DTMC Synonym
- FW 293 Synonym
- Kelthanethanol Synonym
- 2,2,2-Trichloro-1,1-di(4-chlorophenyl)ethanol Synonym
- Kelthane Synonym
- Acarin Synonym
- Mitigan Synonym
- p,p′-Kelthane Synonym
- Decofol Synonym
- Ethanol, 2,2,2-trichloro-1,1-bis(4-chlorophenyl)- Synonym
- Kelthane A Synonym
- 2,2,2-Trichloro-1,1-bis(4-chlorophenyl)ethanol Synonym
- 4,4′-Dichloro-α-(trichloromethyl)benzhydrol Synonym
- Keltane Synonym
- Dichlorokelthane Synonym
- Milbol Synonym
- 2,2,2-Trichloro-1,1-bis(p-chlorophenyl)ethanol Synonym
- p,p′-Dicofol Synonym
- Chloretanol Synonym
- Agravertin Synonym
- AFD 25 Synonym
- Colonel-S Synonym
- Dacomain Synonym
- Dicofol kelthene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.49 g/mol | CAS Common Chemistry |
| 370.475 g/mol | chempirical lib | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.130 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dicofol | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1)C(O)(C2=CC=C(Cl)C=C2)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H | CAS Common Chemistry |
| InChI Key | InChIKey=UOAMTSKGCBMZTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | Dicofol | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 5.599500000000002 | RDKit |
| 5.5995 | RDKit | |
| 5.62 | chempirical lib | |
| Molar Refractivity | 86.1928 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 367.909603308 g/mol | RDKit |
| Boiling Point | 180 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 370.49 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
