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

• ChemBase ID: 109957
• Molecular Formular: C8H11Cl3O6
• Molecular Mass: 309.52834
• Monoisotopic Mass: 307.96212111
• SMILES: ClC(Cl)(Cl)[C@H]1O[C@@H]2[C@@H](O)[C@H](O[C@@H]2O1)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@H]1O[C@H]2[C@@H]([C@H]1O)O[C@@H](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-GVUNPQSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[(2S,3aR,5R,6S,6aR)-6-hydroxy-2-(trichloromethyl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
• IUPAC Traditional name: (1R)-1-[(2S,3aR,5R,6S,6aR)-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)-β-D-glucofuranose; β-Chloralose; β-CHLORALOSE; 1,2-O-(2,2,2-三氯亚乙基)-β-D-呋喃葡萄糖; β-氯醛糖

Database IDs

• CAS Number: 16376-36-6
• EC Number: 240-429-2
• MDL Number: MFCD00064338
• PubChem SID: 162095376; 24847776
• PubChem CID: 5284343

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: 234-236 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -17.2°, c = 2 in pyridine

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C8H11Cl3O6

DETAILS

MP Biomedicals - 05213172

MP Biomedicals Rare Chemical collection