bis(2,4,6-trichlorophenyl) oxalate

• ChemBase ID: 129724
• Molecular Formular: C14H4Cl6O4
• Molecular Mass: 448.89716
• Monoisotopic Mass: 445.82407469
• SMILES: O=C(C(=O)Oc1c(Cl)cc(Cl)cc1Cl)Oc1c(Cl)cc(Cl)cc1Cl
• Canonical SMILES: O=C(C(=O)Oc1c(Cl)cc(cc1Cl)Cl)Oc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C14H4Cl6O4/c15-5-1-7(17)11(8(18)2-5)23-13(21)14(22)24-12-9(19)3-6(16)4-10(12)20/h1-4H
• InChIKey: GEVPIWPYWJZSPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,4,6-trichlorophenyl) oxalate
• IUPAC Traditional name: TCPO
• Synonyms: Bis(2,4,6-trichlorophenyl) ethanedioate; Oxalic acid, bis(2,4,6-trichlorophenyl) ester; TCPO; 2,4,6-Trichlorophenyl oxalate; Oxalic acid bis(2,4,6-trichlorophenyl) ester; TCPO; Bis(2,4,6-trichlorophenyl) oxalate; Bis(2,4,6-trichlorophenyl) oxalate

Database IDs

• CAS Number: 1165-91-9
• MDL Number: MFCD00043061
• Beilstein Number: 2312135
• PubChem SID: 162224013
• PubChem CID: 160567
• Chemspider ID: 141097
• Wikipedia Title: TCPO

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.4348884
• LogD (pH = 7.4): 7.4348884
• Log P: 7.4348884
• Molar Refractivity: 92.3608 cm^3
• Polarizability: 36.8724 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 0.01962 mg/L in water
• Apperance: White crystalline powder
• Melting Point: 188 - °C
• Boiling Point: 500.9°C
• Flash Point: 190.6°C (375.08°F)
• Density: 1.698 g/cm^3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H4Cl6O4

DETAILS

Sigma Aldrich - O3629

Application
Useful in chemiluminescence enzyme-linked immunoassays.