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

• ChemBase ID: 157830
• Molecular Formular: C14H9Cl5
• Molecular Mass: 354.48626
• Monoisotopic Mass: 351.91468869
• SMILES: c1ccc(c(c1)C(c1ccc(cc1)Cl)C(Cl)(Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccccc1Cl
• InChI: InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H
• InChIKey: CVUGPAFCQJIYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
• IUPAC Traditional name: 1-chloro-2-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
• Synonyms: 1,1,1-Trichloro-2-(2-chlorophenyl)-2-(4-chlorophenyl)ethane solution; 2,4′-DDT solution; 1,1,1-三氯-2-(2-氯苯基)-2-(4-氯苯基)乙烷 溶液; 2,4′-DDT 溶液

Database IDs

• EC Number: 200-659-6
• MDL Number: MFCD00036120
• Beilstein Number: 9000336
• PubChem SID: 162251967
• PubChem CID: 13089

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: 32.838036 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in methanol
• Grade: PESTANAL®, analytical standard

DETAILS

Sigma Aldrich - 45839

Legal Information
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