2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethan-1-ol

• ChemBase ID: 126993
• Molecular Formular: C14H9Cl5O
• Molecular Mass: 370.48566
• Monoisotopic Mass: 367.90960331
• SMILES: Clc1ccc(cc1)C(O)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
• Canonical SMILES: OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)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
• InChIKey: UOAMTSKGCBMZTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethan-1-ol
• IUPAC Traditional name: dicofol
• Synonyms: Dicofol; Dicofol solution; 4-Chloro-α-(4-chlorophenyl)-α-(trichloromethyl)-benzenemethanol; 4,4'-Dichloro-α-(trichloromethyl)-benzhydrol; 1,1-Bis(4-chlorophenyl)-2,2,2-trichloroethanol; 2,2,2-Trichloro-1,1-di(4-chlorophenyl)ethanol; Acarin; Agravertin; Chloretanol; Dichlorokelthane; 2,2,2-Trichloro-1,1-bis(4-chlorophenyl)ethanol; Dicofol; 三氯杀螨醇 溶液; 2,2,2-三氯-1,1-双(4-氯苯基)乙醇; 三氯杀螨醇

Database IDs

• CAS Number: 115-32-2
• EC Number: 204-082-0; 200-659-6
• MDL Number: MFCD00055271
• Beilstein Number: 1886299
• PubChem SID: 162221316
• PubChem CID: 8268
• CHEBI ID: 34692
• CHEMBL: 228511
• Chemspider ID: 7970
• KEGG ID: C14301
• Unique Ingredient Identifier: W4WMM0WS91
• Wikipedia Title: Dicofol

CALCULATED PROPERTIES

• Acid pKa: 11.028857
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.5584292
• LogD (pH = 7.4): 5.5583286
• Log P: 5.5584307
• Molar Refractivity: 86.8114 cm^3
• Polarizability: 33.5796 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 11 °C; 120.2 °F; 49 °C; 51.8 °F

Safety Information

• RTECS: DC8400000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1230
• German water hazard class: 1; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25; 21/22-38-43-50/53
• Safety Statements: 36/37-60-61; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H301-H311-H331-H370; H302-H312-H315-H317-H410
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311; P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2; UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in methanol
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H9Cl5O

DETAILS

Sigma Aldrich - 45848

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 36677

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - D436700

Acaricide, organochlorine pesticide. Dicofol is a non-systemic acaricide/miticide currently registered in the US and Canada for use on a wide variety of crops.

REFERENCES

• Zhang, X., et al.: J. Agric. Food Chem., 58, 11553 (2010)
• Kamata, R., et al.: Environ. Toxicol. Chem., 29, 2316 (2010)
• Kolberg, D., et al.: Food Chem., 125, 1436 (2010)