(1R,7S)-1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

• ChemBase ID: 150127
• Molecular Formular: C9H2Cl6O3
• Molecular Mass: 370.82838
• Monoisotopic Mass: 367.81351
• SMILES: C12C(C(=O)OC1=O)[C@@]1(C(=C([C@]2(C1(Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: O=C1OC(=O)C2C1[C@]1(Cl)C(=C([C@]2(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/t1?,2?,7-,8+
• InChIKey: FLBJFXNAEMSXGL-SBUZQEQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: (1R,7S)-1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• Synonyms: Chlorendic anhydride; 1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dicarboxylic anhydride; 氯菌酸酐; 1,4,5,6,7,7-六氯-5-降冰片烯-2,3-二甲酸酐

Database IDs

• CAS Number: 115-27-5
• EC Number: 204-077-3
• MDL Number: MFCD00080438
• Beilstein Number: 92693
• PubChem SID: 24846601; 162244289
• PubChem CID: 11122236

CALCULATED PROPERTIES

• 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
• 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

PROPERTIES

Physical Property

• Melting Point: 235-239 °C(lit.)
• Vapor Density: 13 (vs air)

Safety Information

• RTECS: RB9080000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 25
• 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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H2Cl6O3

DETAILS

Sigma Aldrich - 103268

Packaging
1 kg in glass bottle