(2S,3S,4R,5R)-4,5-bis(acetyloxy)-2-bromooxan-3-yl acetate

• ChemBase ID: 135502
• Molecular Formular: C11H15BrO7
• Molecular Mass: 339.1366
• Monoisotopic Mass: 338.00011482
• SMILES: CC(=O)O[C@@H]1CO[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)Br
• Canonical SMILES: CC(=O)O[C@@H]1CO[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)Br
• InChI: InChI=1S/C11H15BrO7/c1-5(13)17-8-4-16-11(12)10(19-7(3)15)9(8)18-6(2)14/h8-11H,4H2,1-3H3/t8-,9-,10+,11-/m1/s1
• InChIKey: AVNRQUICFRHQDY-CHWFTXMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5R)-4,5-bis(acetyloxy)-2-bromooxan-3-yl acetate
• IUPAC Traditional name: (2S,3S,4R,5R)-4,5-bis(acetyloxy)-2-bromooxan-3-yl acetate
• Synonyms: 2,3,4-Tri-O-D-arabinopyranosyl bromide; Tri-O-acetyl-β-D-arabinosylbromide; 2,3,4-三-O-D-溴化吡喃阿拉伯糖; 三-O-乙酰基-β-D-溴化阿拉伯糖

Database IDs

• CAS Number: 3068-29-9
• MDL Number: MFCD09864634
• PubChem SID: 24878554; 162229776
• PubChem CID: 11078288

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.17004918
• LogD (pH = 7.4): -0.17004918
• Log P: -0.17004918
• Molar Refractivity: 63.7696 cm^3
• Polarizability: 26.478249 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140 °C(lit.)
• Optical Rotation: [α]20/D -292.5°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 95%
• Impurities: ≤2% calcium carbonate
• Empirical Formula (Hill Notation): C11H15BrO7

DETAILS

Sigma Aldrich - 541745

Packaging
1 g in glass bottle