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

• ChemBase ID: 146207
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: C1[C@@H]2C=C[C@H]1[C@H]1[C@@H]2C(=O)OC1=O
• Canonical SMILES: O=C1OC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
• InChI: InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2/t4-,5+,6+,7-
• InChIKey: KNDQHSIWLOJIGP-RNGGSSJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-oxatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: (1R,2R,6S,7S)-4-oxatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• Synonyms: cis-5-Norbornene-exo-2,3-dicarboxylic anhydride; 顺-5-降冰片烯-外型-2,3-二甲酸酐

Database IDs

• CAS Number: 2746-19-2
• EC Number: 220-384-5
• MDL Number: MFCD00630580
• PubChem SID: 24879003; 162240406
• PubChem CID: 637794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.550895
• LogD (pH = 7.4): 0.550895
• Log P: 0.550895
• Molar Refractivity: 40.691 cm^3
• Polarizability: 15.774375 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-145 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 41-42/43
• Safety Statements: 22-24-26-37/39
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H8O3

DETAILS

Sigma Aldrich - 548006

Packaging
5 g in glass bottle