1,2,4-trichloro-5-phenylbenzene

• ChemBase ID: 157222
• Molecular Formular: C12H7Cl3
• Molecular Mass: 257.54298
• Monoisotopic Mass: 255.96133326
• SMILES: c1ccc(cc1)c1cc(c(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(cc1c1ccccc1)Cl
• InChI: InChI=1S/C12H7Cl3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7H
• InChIKey: VGVIKVCCUATMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trichloro-5-phenylbenzene
• IUPAC Traditional name: 2,4,5-trichlorobiphenyl
• Synonyms: 2,4,5-PCB; 2,4,5-Trichlorobiphenyl; PCB No 29; 2,4,5-三氯联苯; PCB 29

Database IDs

• CAS Number: 15862-07-4
• EC Number: 215-648-1
• MDL Number: MFCD00055248
• Beilstein Number: 1961528
• PubChem SID: 24861849; 162251359
• PubChem CID: 27514
• Ballschmiter Number: 29

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: 26.900785 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F; 100 °C; 210 °F

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