1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene

• ChemBase ID: 156155
• Molecular Formular: C12H3Cl7
• Molecular Mass: 395.32322
• Monoisotopic Mass: 391.80544386
• SMILES: c1c(c(cc(c1Cl)Cl)Cl)c1cc(c(c(c1Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(cc1c1cc(Cl)c(c(c1Cl)Cl)Cl)Cl
• InChI: InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H
• InChIKey: WBHQEUPUMONIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene
• IUPAC Traditional name: 1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene
• Synonyms: 2,2′,3,4,4′,5,5′-PCB; 2,2′,3,4,4′,5,5′-Heptachlorobiphenyl; PCB No 180; 2,2′,3,4,4′,5,5′-Heptachlorobiphenyl (IUPAC No. 180); 2,2′,3,4,4′,5,5′-Heptachlorobiphenyl solution; PCB No 180 solution; 2,2′,3,4,4′,5,5′-七氯联苯; PCB 180; 2,2′,3,4,4′,5,5′-七氯联苯（IUPAC 编号180）; 2,2′,3,4,4′,5,5′-七氯联苯 溶液; PCB 180 溶液

Database IDs

• CAS Number: 35065-29-3
• EC Number: 208-759-1
• MDL Number: MFCD00055551
• Beilstein Number: 2509255
• PubChem SID: 24892214; 162250293
• PubChem CID: 37036
• Ballschmiter Number: 180

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.848784
• LogD (pH = 7.4): 7.848784
• Log P: 7.848784
• Molar Refractivity: 84.8278 cm^3
• Polarizability: 34.667046 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 10.4 °F; -12 °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; Eyeshields, Gloves
• 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; BCR® certified Reference Material
• Empirical Formula (Hill Notation): C12H3Cl7

DETAILS

Sigma Aldrich - BCR298

Legal Information
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