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

• ChemBase ID: 156141
• Molecular Formular: C12H4Cl6
• Molecular Mass: 360.87816
• Monoisotopic Mass: 357.84441621
• SMILES: c1c(c(cc(c1Cl)Cl)Cl)c1cc(c(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl
• InChI: InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H
• InChIKey: MVWHGTYKUMDIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trichloro-5-(2,4,5-trichlorophenyl)benzene
• IUPAC Traditional name: hexachlorobiphenyl
• Synonyms: PCB No 153; 2,2′,4,4′,5,5′-PCB; 2,2′,4,4′,5,5′-Hexachlorobiphenyl; 2,2′,4,4′,5,5′-Hexachlorobiphenyl solution; PCB No 153 solution; 2,2′,4,4′,5,5′-Hexachlorobiphenyl (IUPAC No. 153); 2,2′,4,4′,5,5′-Hexachlorobiphenyl solution; PCB 153; 2,2′,4,4′,5,5′-六氯联苯; 2,2′,4,4′,5,5′-六氯联苯 溶液; PCB 153 溶液; 2,2′,4,4′,5,5′-六氯联苯（IUPAC 编号153）; 2,2′,4,4′,5,5′-六氯联苯 溶液

Database IDs

• CAS Number: 35065-27-1
• EC Number: 208-759-1
• MDL Number: MFCD00055535
• Beilstein Number: 1990497
• PubChem SID: 162250279; 24892213
• PubChem CID: 37034
• Ballschmiter Number: 153

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.244739
• LogD (pH = 7.4): 7.244739
• Log P: 7.244739
• Molar Refractivity: 80.023 cm^3
• Polarizability: 32.661453 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

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: GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H304-H315-H336-H410; H373-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P331-P501; P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves
• RID/ADR: UN 1262 3/PG 2; UN 3432 9/PG 2
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: mouse ... Esr1(13982)

Product Information

• Concentration: 10 ng/μL in isooctane; 10 μg/mL in isooctane
• Grade: analytical standard; analytical standard, for environmental analysis; BCR® certified Reference Material
• Packaging: ampule of 1 mL
• Empirical Formula (Hill Notation): C12H4Cl6

DETAILS

Sigma Aldrich - BCR297

Legal Information
BCR is a registered trademark of European Commission