1-chloro-4-{2,2,2-trichloro-1-[4-chloro(2H4)phenyl]ethyl}(2H4)benzene

• ChemBase ID: 157481
• Molecular Formular: C14H9Cl5
• Molecular Mass: 354.48626
• Monoisotopic Mass: 351.91468869
• SMILES: c1cc(ccc1C(c1ccc(cc1)Cl)C(Cl)(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-chloro(^2H₄)phenyl]ethyl}(^2H₄)benzene
• IUPAC Traditional name: 1-chloro-4-{2,2,2-trichloro-1-[4-chloro(^2H₄)phenyl]ethyl}(^2H₄)benzene
• Synonyms: 1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane-d8; 4,4′-DDT-d8; 1,1,1-三氯-2,2-双(4-氯苯基)乙烷-d8

Database IDs

• MDL Number: MFCD01074107
• PubChem SID: 24860784; 162251618
• PubChem CID: 12358559

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: 32.84678 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-40-48/25-50/53
• Safety Statements: 22-36/37-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H351-H372-H410
• GHS Precautionary statements: 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
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C14HCl5D8