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

• ChemBase ID: 156376
• Molecular Formular: C12H6Cl4
• Molecular Mass: 291.98804
• Monoisotopic Mass: 289.92236091
• SMILES: c1cc(ccc1c1cc(cc(c1Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cc(Cl)cc(c1Cl)Cl
• InChI: InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)10-5-9(14)6-11(15)12(10)16/h1-6H
• InChIKey: CITMYAMXIZQCJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5-trichloro-3-(4-chlorophenyl)benzene
• IUPAC Traditional name: 1,2,5-trichloro-3-(4-chlorophenyl)benzene
• Synonyms: 2,3,4′,5-PCB; 2,3,4′,5-Tetrachlorobiphenyl; PCB No 63; 2,3,4′,5-四氯联苯; PCB 63

Database IDs

• CAS Number: 74472-34-7
• MDL Number: MFCD00661134
• PubChem SID: 162250514; 24860969
• PubChem CID: 53035

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: 28.780922 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): C12H6Cl4