1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene

• ChemBase ID: 126984
• Molecular Formular: C14H8Cl4
• Molecular Mass: 318.02532
• Monoisotopic Mass: 315.93801098
• SMILES: Clc1ccc(C(=C(Cl)Cl)c2ccc(Cl)cc2)cc1
• Canonical SMILES: ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl
• InChI: InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H
• InChIKey: UCNVFOCBFJOQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene
• IUPAC Traditional name: P,P'-dde
• Synonyms: Dichlorodiphenyldichloroethylene; Dichlorodiphenyldichloroethylene; 1,1-Dichloro-2,2-bis(4-chlorophenyl)ethene solution; 4,4′-DDE solution; 4,4′-DDE solution; 4,4′-DDE; 1,1-Dichloro-2,2-bis(4-chlorophenyl)ethene; 1,1-Dichloro-2,2-bis(4-chlorophenyl)ethene; 4,4′-DDE; 1,1-二氯-2,2-双(4-氯苯基)乙烯 溶液; 4,4′-DDE 溶液; 4,4′-DDE 溶液; 1,1-二氯-2,2-双(4-氯苯基)乙烯; 1,1-二氯-2,2-双(4-氯苯基)乙烯

Database IDs

• CAS Number: 72-55-9
• EC Number: 200-784-6; 200-659-6; 208-759-1
• MDL Number: MFCD00000837
• Beilstein Number: 1913355
• PubChem SID: 24861832; 24864966; 24847587; 24872341; 24872211; 24872533; 24869455; 162221307
• PubChem CID: 3035
• CHEBI ID: 16598
• CHEMBL: 363207
• Chemspider ID: 2927
• KEGG ID: C04596
• Wikipedia Title: Dichlorodiphenyldichloroethylene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.105564
• LogD (pH = 7.4): 6.105564
• Log P: 6.105564
• Molar Refractivity: 99.3062 cm^3
• Polarizability: 30.855082 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 88-90 °C(lit.)
• Flash Point: 11 °C; 51.8 °F

Safety Information

• RTECS: KV9450000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1230; 1262; 3077
• German water hazard class: 1; 2; 3
• Hazard Class: 3; 9
• Packing Group: 2; 3
• Risk Statements: 11-23/24/25-39/23/24/25; 11-23/24/25-39/23/24/25-51/53; 11-38-50/53-65-67; 22-40-50/53
• Safety Statements: 16-36/37-45-61; 36/37-60-61; 7-16-36/37-45; 9-16-29-33-60-61-62
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H301-H311-H331-H370; H225-H301-H311-H331-H370-H411; H302-H351-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-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1230 3/PG 2; UN 1262 3/PG 2; UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

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

Product Information

• Purity: 99%
• 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)2C=CCl2

DETAILS

Sigma Aldrich - 123897

Biochem/physiol Actions
Metabolite of DDT. Potent androgen receptor antagonist, the presence of which has been associated with an increased risk of breast cancer development.
Packaging
1, 5 g in glass bottle

Sigma Aldrich - 45838

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

Sigma Aldrich - 35487

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