1,2-dichloro-3-(2,5-dichlorophenyl)benzene

• ChemBase ID: 156390
• Molecular Formular: C12H6Cl4
• Molecular Mass: 291.98804
• Monoisotopic Mass: 289.92236091
• SMILES: c1cc(c(c(c1)Cl)Cl)c1cc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)c1cccc(c1Cl)Cl)Cl
• InChI: InChI=1S/C12H6Cl4/c13-7-4-5-10(14)9(6-7)8-2-1-3-11(15)12(8)16/h1-6H
• InChIKey: ALDJIKXAHSDLLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-3-(2,5-dichlorophenyl)benzene
• IUPAC Traditional name: 1,2-dichloro-3-(2,5-dichlorophenyl)benzene
• Synonyms: 2,2′,3,5′-PCB; 2,2′,3,5′-Tetrachlorobiphenyl; PCB No 44; 2,2′,3,5′-四氯联苯; PCB 44

Database IDs

• CAS Number: 41464-39-5
• MDL Number: MFCD00152834
• PubChem SID: 162250528
• PubChem CID: 38875

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.0366497
• LogD (pH = 7.4): 6.0366497
• Log P: 6.0366497
• Molar Refractivity: 70.4134 cm^3
• Polarizability: 28.7875 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: TQ1350000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3432
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 2
• Risk Statements: 33-50/53
• Safety Statements: 35-60-61
• 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): C12H6Cl4