1,3,5-trichloro-2-phenylbenzene

• ChemBase ID: 157325
• Molecular Formular: C12H7Cl3
• Molecular Mass: 257.54298
• Monoisotopic Mass: 255.96133326
• SMILES: c1ccc(cc1)c1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)c1ccccc1
• InChI: InChI=1S/C12H7Cl3/c13-9-6-10(14)12(11(15)7-9)8-4-2-1-3-5-8/h1-7H
• InChIKey: MTLMVEWEYZFYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trichloro-2-phenylbenzene
• IUPAC Traditional name: 2,4,6-trichlorobiphenyl
• Synonyms: 2,4,6-PCB; 2,4,6-Trichlorobiphenyl solution; PCB No 30 solution; 2,4,6-三氯联苯 溶液; PCB 30 溶液

Database IDs

• CAS Number: 35693-92-6
• MDL Number: MFCD00152900
• PubChem SID: 24860585; 162251462
• PubChem CID: 37247

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: 26.8855 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 24.8 °F; -4 °C

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1206
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-33-38-50/53-65-67
• Safety Statements: 16-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H373-H410
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-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 1206 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 10 μg/mL in heptane
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C12H7Cl3