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

• ChemBase ID: 295206
• Molecular Formular: C8H11Cl3O6
• Molecular Mass: 309.52834
• Monoisotopic Mass: 307.96212111
• SMILES: C(C([C@@H]1C(C2[C@H](O1)OC(O2)C(Cl)(Cl)Cl)O)O)O
• Canonical SMILES: OCC([C@H]1O[C@H]2C(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/t2?,3?,4-,5?,6-,7?/m1/s1
• InChIKey: OJYGBLRPYBAHRT-RNTRUYNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,5R)-6-hydroxy-2-(trichloromethyl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
• IUPAC Traditional name: 1-[(3aR,5R)-6-hydroxy-2-(trichloromethyl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
• Synonyms: 1,2-O-(2,2,2-Trichloroethylidene)-alpha-D-glucofuranose; alpha-Chloralose; α-氯醛糖, 98+%, 含大约15%β构型

Database IDs

• CAS Number: 15879-93-3
• EC Number: 240-016-7
• MDL Number: MFCD00005542
• Beilstein Number: 85418
• Merck Index: 142072
• PubChem SID: 180680737
• PubChem CID: 24206722

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: 180-184°C
• Optical Rotation: +19 (c=2 in ethanol)

Safety Information

• RTECS: FM9450000
• European Hazard Symbols: X
• Risk Statements: 20/22
• Safety Statements: 16-24/25-28
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H332
• GHS Precautionary statements: P261-P264-P304+P340-P301+P312-P312-P501A

Product Information

• Purity: 98+%, beta anomer ca 15%