1-[6-hydroxy-2-(trichloromethyl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

• ChemBase ID: 126494
• Molecular Formular: C8H11Cl3O6
• Molecular Mass: 309.52834
• Monoisotopic Mass: 307.96212111
• SMILES: OCC(O)C1OC2OC(OC2C1O)C(Cl)(Cl)Cl
• Canonical SMILES: OCC(C1OC2C(C1O)OC(O2)C(Cl)(Cl)Cl)O
• InChI: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2
• InChIKey: OJYGBLRPYBAHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-hydroxy-2-(trichloromethyl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
• IUPAC Traditional name: chloralose
• Synonyms: Chloralose

Database IDs

• CAS Number: 15879-93-3
• EC Number: 240-016-7
• Beilstein Number: 85418
• PubChem SID: 162220827
• PubChem CID: 85991
• Chemspider ID: 77572
• KEGG ID: C18707
• MeSH Name: Chloralose
• Wikipedia Title: Chloralose

CALCULATED PROPERTIES

• Acid pKa: 12.800186
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.08322292
• LogD (pH = 7.4): 0.08322121
• Log P: 0.08322294
• Molar Refractivity: 58.1489 cm^3
• Polarizability: 24.079504 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 182°C

Safety Information

• RTECS: FM9450000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R20/22
• Safety Statements: S2 S16 S24/25 S28
• EU Index: 605-013-00-0
• Main Hazard: Harmful if swallowed; Harmful if inhaled