1,3-dichloro-2-(4-chlorophenyl)benzene

• ChemBase ID: 156377
• Molecular Formular: C12H7Cl3
• Molecular Mass: 257.54298
• Monoisotopic Mass: 255.96133326
• SMILES: c1cc(c(c(c1)Cl)c1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1cccc(c1c1ccc(cc1)Cl)Cl
• InChI: InChI=1S/C12H7Cl3/c13-9-6-4-8(5-7-9)12-10(14)2-1-3-11(12)15/h1-7H
• InChIKey: IHIDFKLAWYPTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-(4-chlorophenyl)benzene
• IUPAC Traditional name: 2,4',6-trichlorobiphenyl
• Synonyms: 2,4′,6-PCB; 2,4′,6-Trichlorobiphenyl; PCB No 32; 2,4′,6-三氯联苯; PCB 32

Database IDs

• CAS Number: 38444-77-8
• EC Number: 215-648-1
• MDL Number: MFCD00661123
• PubChem SID: 162250515
• PubChem CID: 38031

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.4326053
• LogD (pH = 7.4): 5.4326053
• Log P: 5.4326053
• Molar Refractivity: 65.6086 cm^3
• Polarizability: 26.876373 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• 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): C12H7Cl3