3-oxabicyclo[3.1.0]hexane-2,4-dione

• ChemBase ID: 44654
• Molecular Formular: C5H4O3
• Molecular Mass: 112.08346
• Monoisotopic Mass: 112.01604399
• SMILES: C12C(C(=O)OC1=O)C2
• Canonical SMILES: O=C1OC(=O)C2C1C2
• InChI: InChI=1S/C5H4O3/c6-4-2-1-3(2)5(7)8-4/h2-3H,1H2
• InChIKey: ZRMYHUFDVLRYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxabicyclo[3.1.0]hexane-2,4-dione
• IUPAC Traditional name: 3-oxabicyclo[3.1.0]hexane-2,4-dione
• Synonyms: 3-Oxabicyclo[3.1.0]hexane-2,4-dione; 1,2-Cyclopropanedicarboxylic anhydride; 3-Oxabicyclo[3.1.0]hexane-2,4-dione; 3-Oxabicyclo[3.1.0]hexane-2,4-dione; 2,4-Dioxo-3-oxabicyclo[3.1.0]hexane; Cyclopropane-1,2-dicarboxylic acid anhydride; 1,2-环丙烷二羧酸酸酐; 3-氧杂二环[3.1.0]己烷-2,4-二酮

Database IDs

• CAS Number: 5617-74-3
• MDL Number: MFCD00126929
• PubChem SID: 162049417; 24864363
• PubChem CID: 2734721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.08663297
• LogD (pH = 7.4): -0.08663297
• Log P: -0.08663297
• Molar Refractivity: 23.0774 cm^3
• Polarizability: 9.466528 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C; 59 - 61 °C; 59-61 °C(lit.); 59-61°C
• Boiling Point: 100-102 °C/5 mmHg(lit.); 100-102°C/5mm
• Hydrophobicity(logP): -1.117

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT; Irritant/Store under Argon
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C5H4O3

DETAILS

Sigma Aldrich - 391174

Packaging
1 g in glass bottle