3-chlorooxolane-2,4-dione

• ChemBase ID: 121701
• Molecular Formular: C4H3ClO3
• Molecular Mass: 134.51782
• Monoisotopic Mass: 133.97707164
• SMILES: C1(C(=O)OCC1=O)Cl
• Canonical SMILES: ClC1C(=O)COC1=O
• InChI: InChI=1S/C4H3ClO3/c5-3-2(6)1-8-4(3)7/h3H,1H2
• InChIKey: DJEJYZZJYYNADA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorooxolane-2,4-dione
• IUPAC Traditional name: 3-chlorooxolane-2,4-dione
• Synonyms: 3-chlorofuran-2,4(3H,5H)-dione; 3-Chlorotetronic acid; 3-Chloro-2,4(3H,5H)-furandione; 3-氯季酮酸; 3-氯-2,4(3H,5H)-呋喃二酮

Database IDs

• CAS Number: 4971-55-5
• MDL Number: MFCD00134273
• Beilstein Number: 113477
• PubChem SID: 162216054; 24854841
• PubChem CID: 4158575

CALCULATED PROPERTIES

• Acid pKa: 5.112288
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.18264237
• LogD (pH = 7.4): -1.5030764
• Log P: 0.48516473
• Molar Refractivity: 25.1381 cm^3
• Polarizability: 10.315164 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 °C (dec.)(lit.)

Safety Information

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

• Purity: ≥98.0% (HPLC); 97%
• Empirical Formula (Hill Notation): C4H3ClO3

DETAILS

Sigma Aldrich - 24700

Other Notes
C4-heterocyclic building block; synthesis of pure tetronic acid1
Packaging
50 g in glass bottle