(1R)-1-[(2R,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: 102172
• Molecular Formular: C8H11Cl3O6
• Molecular Mass: 309.52834
• Monoisotopic Mass: 307.96212111
• SMILES: C([C@H]([C@@H]1[C@@H]([C@@H]2[C@H](O1)O[C@@H](O2)C(Cl)(Cl)Cl)O)O)O
• 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-IPQSZEQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[(2R,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-[(2R,3aR,5R,6S,6aR)-6-hydroxy-2-(trichloromethyl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
• Synonyms: α-CHLORALOSE, REAGENT GRADE; 1,2-O-(2,2,2-Trichloroethylidene)-α-D-glucofuranose; Chloralose; α-Chloralose; Chloralose; Anhrdro-D-glucochloral; α-CHLORALOSE; Anhydro-D-glucochloral; α-Chloralose; α-氯醛糖; 氯醛糖; 1,2-O-(2,2,2-三氯亚乙基)-α-D-呋喃(型)葡萄糖; 氯醛糖; α-氯醛糖

Database IDs

• CAS Number: 15879-93-3
• EC Number: 240-016-7
• MDL Number: MFCD00005542
• Beilstein Number: 85418
• PubChem SID: 24892236; 24868848; 24853848; 162088373
• PubChem CID: 7057995

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

• Solubility: ethanol: soluble0.1 M, clear, colorless; ethanol: soluble10 mg/mL, clear to slightly hazy, colorless to faintly yellow (or yellow-brown)
• Melting Point: 178-182 °C; 182-184°C
• Optical Rotation: [α]20/D +17±2°, 5 hr, c = 2% in ethanol; [α]23/D +17.5°, c = 5 in methanol

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: FM9450000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: 20/22; R:20/22
• Safety Statements: 16-24/25-28; S:16-28-24/25
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ~85%; ≥98%; ≥98.0% (chloralose, AT); 90% min
• Grade: PESTANAL®, analytical standard; REAGENT
• Ignition Residue: <0.1%
• Impurities: <0.001% Phosphorus (P); <0.1% Insoluble matter; ≤20% β-anomer
• Cation Traces: Al: <0.0005%; Ca: <0.002%; Cu: <0.0005%; Fe: <0.0005%; K: <0.005%; Mg: <0.0005%; Na: <0.005%; NH4+: <0.05%; Pb: <0.001%; Zn: <0.0005%
• Antion Traces: sulfate (SO42-): <0.05%
• Empirical Formula (Hill Notation): C8H11Cl3O6

DETAILS

MP Biomedicals - 05210212

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100459

Purity: 90% min.
May contain approx. 10%
β-isomer

Sigma Aldrich - C0128

Application
Used as an anesthetic for laboratory animals
包装
1 kg in poly bottle
25, 100, 500 g in poly bottle

Sigma Aldrich - C8091

Application
Used as an anesthetic for laboratory animals

Sigma Aldrich - 23120

Components
mixture of isomers of ~85% α-chloralose; ~15% β-chloralose
Application
Used as an anesthetic for laboratory animals
Packaging
25, 100, 500 g in poly bottle

Sigma Aldrich - 106208

Application
Used as an anesthetic for laboratory animals
Other Notes
remainder α-chloralose

Sigma Aldrich - 45373

Components
mixture of isomers of ~92% α-chloralose; ~8% β-chloralose
Application
Used as an anesthetic for laboratory animals
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH