1,2,4-trichloro-5-(3,4-dichlorophenyl)benzene

• ChemBase ID: 156391
• Molecular Formular: C12H5Cl5
• Molecular Mass: 326.4331
• Monoisotopic Mass: 323.88338856
• SMILES: c1cc(c(cc1c1cc(c(cc1Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(cc1c1ccc(c(c1)Cl)Cl)Cl
• InChI: InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H
• InChIKey: IUTPYMGCWINGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trichloro-5-(3,4-dichlorophenyl)benzene
• IUPAC Traditional name: 1,2,4-trichloro-5-(3,4-dichlorophenyl)benzene
• Synonyms: 2,3′,4,4′,5′-Pentachlorobiphenyl; PCB No 118; 2,3′,4,4′,5′-五氯联苯; PCB 118

Database IDs

• CAS Number: 31508-00-6
• EC Number: 215-648-1
• MDL Number: MFCD00152725
• Beilstein Number: 2379471
• PubChem SID: 162250529
• PubChem CID: 35823

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.6406946
• LogD (pH = 7.4): 6.6406946
• Log P: 6.6406946
• Molar Refractivity: 75.2182 cm^3
• Polarizability: 30.719585 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): C12H5Cl5