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

• ChemBase ID: 157223
• Molecular Formular: C12H5Cl5
• Molecular Mass: 326.4331
• Monoisotopic Mass: 323.88338856
• SMILES: c1cc(c(cc1Cl)c1cc(c(cc1Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)c1cc(Cl)c(cc1Cl)Cl)Cl
• InChI: InChI=1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H
• InChIKey: LAHWLEDBADHJGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trichloro-5-(2,5-dichlorophenyl)benzene
• IUPAC Traditional name: pentachlorobiphenyl
• Synonyms: 2,2′,4,5,5′-PCB; 2,2′,4,5,5′-Pentachlorobiphenyl; PCB No 101; 2,2′,4,5,5′-Pentachlorobiphenyl solution; PCB No 101 solution; 2,2′,4,5,5′-五氯联苯; PCB 101; 2,2′,4,5,5′-五氯联苯 溶液; PCB 101 溶液

Database IDs

• CAS Number: 37680-73-2
• EC Number: 208-759-1; 215-648-1
• MDL Number: MFCD00055553
• Beilstein Number: 2507418
• PubChem SID: 162251360
• PubChem CID: 37807
• Ballschmiter Number: 101

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: 30.6986 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 39.2 °F; 4 °C

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1262; 3432
• German water hazard class: 2; 3
• Hazard Class: 3; 9
• Packing Group: 2
• Risk Statements: 11-38-50/53-65-67; 33-50/53
• Safety Statements: 35-60-61; 9-16-29-33-60-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H304-H315-H336-H410; H373-H410
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501; P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1262 3/PG 2; UN 3432 9/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 10 ng/μL in isooctane
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C12H5Cl5