1,2,4-trichloro-3-(2,4,5-trichlorophenyl)benzene

• ChemBase ID: 156355
• Molecular Formular: C12H4Cl6
• Molecular Mass: 360.87816
• Monoisotopic Mass: 357.84441621
• SMILES: c1cc(c(c(c1Cl)c1cc(c(cc1Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(cc1c1c(Cl)ccc(c1Cl)Cl)Cl
• InChI: InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)11(6)5-3-9(16)10(17)4-8(5)15/h1-4H
• InChIKey: LKHLFUVHHXCNJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trichloro-3-(2,4,5-trichlorophenyl)benzene
• IUPAC Traditional name: 1,2,4-trichloro-3-(2,4,5-trichlorophenyl)benzene
• Synonyms: 2,2′,3,4′,5′,6-PCB; 2,2′,3,4′,5′,6-Hexachlorobiphenyl; PCB No 149; 2,2′,3,4′,5′,6-六氯联苯; PCB 149

Database IDs

• CAS Number: 38380-04-0
• MDL Number: MFCD00674472
• PubChem SID: 162250493; 24860894
• PubChem CID: 38016

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.244739
• LogD (pH = 7.4): 7.244739
• Log P: 7.244739
• Molar Refractivity: 80.023 cm^3
• Polarizability: 32.671448 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3432
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 2
• Risk Statements: 33-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H373-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3432 9/PG 2

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C12H4Cl6