4,6,12-trichloro-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

• ChemBase ID: 138061
• Molecular Formular: C12H5Cl3O
• Molecular Mass: 271.5265
• Monoisotopic Mass: 269.94059782
• SMILES: c1cc2c(cc1Cl)c1cc(cc(c1o2)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1cc(Cl)cc(c1o2)Cl
• InChI: InChI=1S/C12H5Cl3O/c13-6-1-2-11-8(3-6)9-4-7(14)5-10(15)12(9)16-11/h1-5H
• InChIKey: WJURXKWTCOMRCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,12-trichloro-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• IUPAC Traditional name: 4,6,12-trichloro-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• Synonyms: 2,4,8-Trichlorodibenzofuran; 2,4,8-三氯二苯并呋喃

Database IDs

• CAS Number: 54589-71-8
• EC Number: 259-248-5
• MDL Number: MFCD00134522
• PubChem SID: 162232320
• PubChem CID: 41131

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9633813
• LogD (pH = 7.4): 4.9633813
• Log P: 4.9633813
• Molar Refractivity: 65.6412 cm^3
• Polarizability: 27.843962 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H5Cl3O