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115-32-2 molecular structure
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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 and InChIs

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

Cite this record

CBID:126993 http://www.chembase.cn/molecule-126993.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.028857  H Acceptors
H Donor LogD (pH = 5.5) 5.5584292 
LogD (pH = 7.4) 5.5583286  Log P 5.5584307 
Molar Refractivity 86.8114 cm3 Polarizability 33.5796 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
11 °C expand Show data source
120.2 °F expand Show data source
49 °C expand Show data source
51.8 °F expand Show data source
RTECS
DC8400000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1230 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-23/24/25-39/23/24/25 expand Show data source
21/22-38-43-50/53 expand Show data source
Safety Statements
36/37-60-61 expand Show data source
7-16-36/37-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H225-H301-H311-H331-H370 expand Show data source
H302-H312-H315-H317-H410 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P311 expand Show data source
P273-P280-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 1230 3/PG 2 expand Show data source
UN 3077 9/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
100 ng/μL in methanol expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C14H9Cl5O expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 45848 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 36677 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Toronto Research Chemicals - D436700 external link
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

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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