1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione

• ChemBase ID: 108560
• Molecular Formular: C9H2Cl6O3
• Molecular Mass: 370.82838
• Monoisotopic Mass: 367.81351
• SMILES: ClC1=C(Cl)C2(Cl)C3C(C(=O)OC3=O)C1(Cl)C2(Cl)Cl
• Canonical SMILES: O=C1OC(=O)C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl
• InChI: InChI=1S/C9H2Cl6O3/c10-3-4(11)8(13)2-1(5(16)18-6(2)17)7(3,12)9(8,14)15/h1-2H
• InChIKey: FLBJFXNAEMSXGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione; 1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: chlorendic anhydride
• Synonyms: 1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dicarboxylic anhydride; Chlorendic anhydride; CHLORENDIC ANHYDRIDE; 4,5,6,7,8,8-Hexachloro-3a,4,7,7a-tetrahydro-4,7-methanoisobenzofuran-1,3-dione; 氯菌酸酐

Database IDs

• CAS Number: 115-27-5
• EC Number: 204-077-3
• MDL Number: MFCD00080438
• Beilstein Number: 92693
• Merck Index: 142086
• PubChem SID: 162089215
• PubChem CID: 8265

CALCULATED PROPERTIES

• Molar Refractivity: 68.5696 cm^3
• Polarizability: 27.461027 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 13.998971
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.394897
• LogD (pH = 7.4): 3.3948967
• Log P: 3.1615636

PROPERTIES

Physical Property

• Melting Point: 235-239°C
• Density: 1.730

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: RB9080000
• European Hazard Symbols: Toxic (T)
• Risk Statements: 45-36/37/38
• Safety Statements: 53-26-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H350-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 96%, may cont. up to 3% chlorendic acid

DETAILS

MP Biomedicals - 05207864

MP Biomedicals Rare Chemical collection