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

• ChemBase ID: 156441
• Molecular Formular: C12H7Cl3
• Molecular Mass: 257.54298
• Monoisotopic Mass: 255.96133326
• SMILES: c1ccc(c(c1)c1cc(ccc1Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)c1ccccc1Cl)Cl
• InChI: InChI=1S/C12H7Cl3/c13-8-5-6-12(15)10(7-8)9-3-1-2-4-11(9)14/h1-7H
• InChIKey: DCMURXAZTZQAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro-2-(2-chlorophenyl)benzene
• IUPAC Traditional name: trichlorobiphenyl
• Synonyms: 2,2′,5-PCB; 2,2′,5-Trichlorobiphenyl; PCB No 18; 2,2′,5-三氯联苯; PCB 18

Database IDs

• CAS Number: 37680-65-2
• MDL Number: MFCD00152891
• PubChem SID: 162250579; 24860856
• PubChem CID: 37803

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: 26.874542 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: DV8820000
• 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