1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene

• ChemBase ID: 128322
• Molecular Formular: C16H15Cl3O2
• Molecular Mass: 345.6481
• Monoisotopic Mass: 344.01376276
• SMILES: ClC(Cl)(Cl)C(c1ccc(OC)cc1)c1ccc(OC)cc1
• Canonical SMILES: COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC
• InChI: InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3
• InChIKey: IAKOZHOLGAGEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene
• IUPAC Traditional name: moxie
• Synonyms: Methoxcide; Dimethoxy-DDT; Methoxy-DDT; Methoxychlor; DMDT; 1,1,1-Trichloro-2,2-bis-(p-methoxyphenyl)ethane; 2,2-Bis(4-methoxyphenyl)-1,1,1-trichloroethane; Methoxychlor; Methoxychlor solution; 1,1,1-三氯-2,2-双-(对甲氧苯基)乙烷; 2,2-双(4-甲氧苯基)-1,1,1-三氯乙烷; 甲氧氯/甲氧滴滴涕; 甲氧氯 溶液

Database IDs

• CAS Number: 72-43-5
• EC Number: 200-779-9; 200-659-6; 208-759-1
• MDL Number: MFCD00000803
• Beilstein Number: 2057367
• PubChem SID: 162222630; 24869334; 24872573; 24862238; 24872358; 24899299
• PubChem CID: 4115
• CHEBI ID: 6842
• CHEMBL: 362919
• Chemspider ID: 3972
• KEGG ID: C11043
• Unique Ingredient Identifier: RIA79UD69L
• Wikipedia Title: Methoxychlor

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9340706
• LogD (pH = 7.4): 4.9340706
• Log P: 4.9340706
• Molar Refractivity: 88.6325 cm^3
• Polarizability: 34.08568 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88 °C(lit.); 87°C
• Boiling Point: decomposes
• Flash Point: 11 °C; 51.8 °F

Safety Information

• RTECS: KJ3675000
• 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; 11-38-50/53-65-67; 20/21/22-40-50/53
• Safety Statements: 7-16-36/37-45; 7-23-36/37/39-45-60-61; 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; H302 + H312 + H332-H351-H410; H304-H315-H336-H410
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311; P261-P273-P301 + P310-P331-P501; P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; 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); mouse ... Esr1(13982)rat ... Ar(24208)

Product Information

• Concentration: 100 ng/μL in methanol; 200 μg/mL in isooctane
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 10 mL; ampule of 1000 mg; ampule of 250 mg
• Empirical Formula (Hill Notation): C16H15Cl3O2

DETAILS

Sigma Aldrich - 36161

Biochem/physiol Actions
Pesticide with estrogenic activity.
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 45881

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

Sigma Aldrich - PS83

Biochem/physiol Actions
Pesticide with estrogenic activity.

Sigma Aldrich - 49054

Biochem/physiol Actions
Pesticide with estrogenic activity.