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Dicofol
CAS: 115-32-2 | C14H9Cl5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115-32-2
Molecular Formula:
C14H9Cl5O
Molecular Mass:
370.49 g/mol
Names and Synonyms:
Dicofol
Benzenemethanol, 4-chloro-α-(4-chlorophenyl)-α-(trichloromethyl)-
Benzhydrol, 4,4′-dichloro-α-(trichloromethyl)-
4-Chloro-α-(4-chlorophenyl)-α-(trichloromethyl)benzenemethanol
ENT 23,648
1,1-Bis(4-chlorophenyl)-2,2,2-trichloroethanol
1,1-Bis(p-chlorophenyl)-2,2,2-trichloroethanol
CPCA
Dicofol
DTMC
FW 293
Kelthanethanol
2,2,2-Trichloro-1,1-di(4-chlorophenyl)ethanol
Kelthane
Acarin
Mitigan
p,p′-Kelthane
Decofol
Ethanol, 2,2,2-trichloro-1,1-bis(4-chlorophenyl)-
Kelthane A
2,2,2-Trichloro-1,1-bis(4-chlorophenyl)ethanol
4,4′-Dichloro-α-(trichloromethyl)benzhydrol
Keltane
Dichlorokelthane
Milbol
2,2,2-Trichloro-1,1-bis(p-chlorophenyl)ethanol
p,p′-Dicofol
Chloretanol
Agravertin
AFD 25
Colonel-S
Dacomain
Dicofol kelthene
Identifiers:
SMILES:
OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
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
Key Properties
Boiling Point
180 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
77-78 °C
CAS Common Chemistry
Density
1.13 g/cm³
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 | 370.49 g/mol | CAS Common Chemistry |
| 367.909603308 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.130 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dicofol | CAS Common Chemistry |
| Boiling Point | 180 °C @ Press: 0.1 Torr | 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 |
| Molar Refractivity | 86.1928 | RDKit |
