1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene

• ChemBase ID: 126875
• Molecular Formular: C14H9Cl5
• Molecular Mass: 354.48626
• Monoisotopic Mass: 351.91468869
• SMILES: Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
• Canonical SMILES: ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl
• InChI: InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
• InChIKey: YVGGHNCTFXOJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
• IUPAC Traditional name: detox
• Synonyms: 1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane; 1,1-Bis(4-chlorophenyl)-2,2,2-trichloroethane; DDT; 1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane solution; 4,4′-DDT solution; 4,4′-DDT solution; 1,1'-(2,2,2-trichloroethylidene)bis[4-chlorobenzene]; 2,2,2-Trichloro-1,1-bis(4-chlorophenyl)ethane; 4,4'-DDT; Benzochloryl; Chlorophenothane; Chlorphenothan; Chlorphenotoxum; Clofenotan; NSC 8939; Neocidol; Parachlorocidum; Pentachlorin; 4,4'-Dichlorodiphenyltrichloroethane; 4,4′-DDT; 1,1,1-三氯-2,2-双(4-氯苯基)乙烷 溶液; 4,4′-DDT 溶液; 4,4′-DDT 溶液; 1,1-双(4-氯苯)-2,2,2-三氯乙烷; 2,2-双(对氯苯基)-1,1,1-三氯乙烷; 4,4′-滴滴涕

Database IDs

• CAS Number: 50-29-3
• EC Number: 200-659-6; 200-024-3
• MDL Number: MFCD00000802
• Beilstein Number: 1882657
• PubChem SID: 24864996; 24872209; 24872537; 162221202; 24864083; 24860072; 24862678; 24872355
• PubChem CID: 3036
• CHEBI ID: 16130
• ATC CODE: P03AB01; QP53AB01
• CHEMBL: 416898
• Chemspider ID: 2928
• KEGG ID: D07367
• Unique Ingredient Identifier: CIW5S16655
• Wikipedia Title: DDT

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.4575024
• LogD (pH = 7.4): 6.4575024
• Log P: 6.4575024
• Molar Refractivity: 85.3157 cm^3
• Polarizability: 32.833836 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 107-110 °C(lit.); 108.5 °C
• Boiling Point: 260 °C (decomp.)
• Flash Point: 11 °C; 161.6 - 170.6 °F; 51.8 °F; 72 - 77 °C
• Density: 0.99 g/cm3

Safety Information

• RTECS: KJ3325000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1230; 1262; 2811
• German water hazard class: 1; 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3
• Risk Statements: 11-23/24/25-39/23/24/25; 11-23/24/25-39/23/24/25-50/53; 25-40-48/25-50/53; 38-50/53-65-67; R25 R40 R48/25 R50/53
• Safety Statements: (S1/2) S22 S36/37 S45 S60 S61; 16-36/37-45-61; 22-36/37-45-60-61; 61-62; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• Main Hazard: T, N
• LD50: 113 mg/kg (rat)
• GHS Hazard statements: H225-H301-H311-H331-H370; H225-H301-H311-H331-H370-H410; H301-H351-H372-H410; H304-H315-H336-H410
• GHS Precautionary statements: P210-P260-P273-P280-P301 + P310-P311; P210-P260-P280-P301 + P310-P311; P261-P273-P301 + P310-P331-P501; P273-P281-P301 + P310-P314-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2; UN 1262 3/PG 2; UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: mouse ... Esr1(13982)rat ... Ar(24208)

Product Information

• Purity: 98%
• Concentration: 100 ng/μL in methanol; 20 μg/mL in methanol; 200 μg/mL in isooctane; 5000 μg/mL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1 mL; ampule of 10 mL; ampule of 1000 mg
• Linear Formula: (ClC6H4)2CHCCl3

DETAILS

Sigma Aldrich - 386340

Packaging
25 g in glass bottle

Sigma Aldrich - 36662

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

Sigma Aldrich - 31041

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

Toronto Research Chemicals - D434195

4,4'-Dichlorodiphenyltrichloroethane is a synthetic organochlorine insecticide. 4,4'-Dichlorodiphenyltrichloroethane functions by opening sodium ion channels in the insects’ neurons, causing them to fire spontaneously which in turn leads to death. 4,4'-Di

REFERENCES

• Balkew, M. et al.: Paras. Vect., 3, No pp. given (2010)
• Kikankie, C.K. et al.: Malaria J., 9, No pp. given. (2010)
• Battu, R.S. et al.: Sci. Total Environ., 78, 173 (2010)