1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenyl)benzene

• ChemBase ID: 156378
• Molecular Formular: C12H3Cl7
• Molecular Mass: 395.32322
• Monoisotopic Mass: 391.80544386
• SMILES: c1cc(c(c(c1Cl)c1cc(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1c(Cl)cc(c(c1Cl)Cl)c1c(Cl)ccc(c1Cl)Cl
• InChI: InChI=1S/C12H3Cl7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H
• InChIKey: ZDLMBNHYTPHDLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenyl)benzene
• IUPAC Traditional name: 1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenyl)benzene
• Synonyms: 2,2′,3,3′,4,5,6′-PCB; 2,2′,3,3′,4,5,6′-Heptachlorobiphenyl; PCB No 174; 2,2′,3,3′,4,5,6′-七氯联苯; PCB 174

Database IDs

• CAS Number: 38411-25-5
• EC Number: 215-648-1
• MDL Number: MFCD00792632
• PubChem SID: 162250516; 24860965
• PubChem CID: 38025

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.848784
• LogD (pH = 7.4): 7.848784
• Log P: 7.848784
• Molar Refractivity: 84.8278 cm^3
• Polarizability: 34.676857 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): C12H3Cl7