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

• ChemBase ID: 156354
• Molecular Formular: C12H7Cl3
• Molecular Mass: 257.54298
• Monoisotopic Mass: 255.96133326
• SMILES: c1ccc(c(c1)c1ccc(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1ccccc1Cl
• InChI: InChI=1S/C12H7Cl3/c13-8-5-6-10(12(15)7-8)9-3-1-2-4-11(9)14/h1-7H
• InChIKey: YKKYCYQDUUXNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-(2-chlorophenyl)benzene
• IUPAC Traditional name: 2,2',4-trichlorobiphenyl
• Synonyms: 2,2′,4-PCB; 2,2′,4-Trichlorobiphenyl; PCB No 17; 2,2′,4-三氯联苯; PCB 17

Database IDs

• CAS Number: 37680-66-3
• MDL Number: MFCD00661122
• PubChem SID: 24860896; 162250492
• PubChem CID: 37804

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: 26.878437 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)
• UN Number: 2315
• 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2315 9/PG 2

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C12H7Cl3