(1R,5R)-2,4-dioxo-3-oxabicyclo[3.1.0]hexane-6-carbonyl chloride

• ChemBase ID: 77809
• Molecular Formular: C6H3ClO4
• Molecular Mass: 174.53862
• Monoisotopic Mass: 173.97198626
• SMILES: O1C(=O)[C@@H]2[C@H](C2C(=O)Cl)C1=O
• Canonical SMILES: ClC(=O)C1[C@H]2[C@H]1C(=O)OC2=O
• InChI: InChI=1S/C6H3ClO4/c7-4(8)1-2-3(1)6(10)11-5(2)9/h1-3H/t2-,3-/m0/s1
• InChIKey: WCMQGXALRNMYNI-HRFVKAFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-2,4-dioxo-3-oxabicyclo[3.1.0]hexane-6-carbonyl chloride
• IUPAC Traditional name: (1R,5R)-2,4-dioxo-3-oxabicyclo[3.1.0]hexane-6-carbonyl chloride
• Synonyms: (1R,2S,3R)-3-(Chlorocarbonyl)cyclopropane-1,2-dicarboxylic acid anhydride; (1R,2S,3R)-3-(Chloroformyl)cyclopropane-1,2-dicarboxylic acid anhydride; (1R,5S,6R)-2,4-Dioxo-3-oxabicyclo[3.1.0]hexane-6-carbonyl chloride

Database IDs

• CAS Number: 22538-64-3
• MDL Number: MFCD11501058
• PubChem SID: 162042674
• PubChem CID: 71299274

CALCULATED PROPERTIES

• Acid pKa: 11.4189
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.097225994
• LogD (pH = 7.4): -0.097266726
• Log P: -0.3305588
• Molar Refractivity: 33.1758 cm^3
• Polarizability: 13.444289 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive