(1R,4R)-bicyclo[2.2.1]heptane-2,5-dione

• ChemBase ID: 141498
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: C1[C@@H]2CC(=O)[C@H]1CC2=O
• Canonical SMILES: O=C1C[C@H]2C[C@@H]1CC2=O
• InChI: InChI=1S/C7H8O2/c8-6-2-4-1-5(6)3-7(4)9/h4-5H,1-3H2/t4-,5-/m1/s1
• InChIKey: RVFBNLMXCXFOET-RFZPGFLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R)-bicyclo[2.2.1]heptane-2,5-dione
• IUPAC Traditional name: (1R,4R)-bicyclo[2.2.1]heptane-2,5-dione
• Synonyms: (R,R)-Bicyclo[2.2.1]heptane-2,5-dione; (R,R)-双环[2.2.1]庚烷-2,5-二酮

Database IDs

• CAS Number: 145092-77-9
• Beilstein Number: 9477671
• PubChem SID: 162235732
• PubChem CID: 637910

CALCULATED PROPERTIES

• Acid pKa: 17.051043
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.48665452
• LogD (pH = 7.4): 0.48665452
• Log P: 0.48665452
• Molar Refractivity: 31.6346 cm^3
• Polarizability: 12.341388 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D 4.5±1.0°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.5% (GC); 98%
• Empirical Formula (Hill Notation): C7H8O2

DETAILS

Sigma Aldrich - 688959

Packaging
500 mg in glass bottle