(1R,2S,6R,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

• ChemBase ID: 147144
• Molecular Formular: C8H6O4
• Molecular Mass: 166.13084
• Monoisotopic Mass: 166.02660867
• SMILES: C1=C[C@H]2[C@H]3[C@@H]([C@@H]1O2)C(=O)OC3=O
• Canonical SMILES: O=C1OC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1
• InChI: InChI=1S/C8H6O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h1-6H/t3-,4+,5-,6+
• InChIKey: QQYNRBAAQFZCLF-FBXFSONDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4,10-dioxatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: (1R,2S,6R,7S)-4,10-dioxatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• Synonyms: exo-3,6-Epoxy-1,2,3,6-tetrahydrophthalic anhydride; 外-3,6-环氧-1,2,3,6-四氢邻苯二甲酸酐

Database IDs

• CAS Number: 6118-51-0
• MDL Number: MFCD00151506
• Beilstein Number: 10355
• PubChem SID: 162241335; 24859882
• PubChem CID: 513915

CALCULATED PROPERTIES

• Acid pKa: 18.15247
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13038106
• LogD (pH = 7.4): 0.13038106
• Log P: -0.10295227
• Molar Refractivity: 37.2099 cm^3
• Polarizability: 14.710263 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 °C (dec.)(lit.)

Safety Information

• RTECS: KC9650000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

• Empirical Formula (Hill Notation): C8H6O4

DETAILS

Sigma Aldrich - 330736

Packaging
25, 100 g in glass bottle