(2S,3R)-3-bromo-2-(prop-2-yn-1-yloxy)oxolane

• ChemBase ID: 163063
• Molecular Formular: C7H9BrO2
• Molecular Mass: 205.04916
• Monoisotopic Mass: 203.97859153
• SMILES: O1CC[C@H]([C@@H]1OCC#C)Br
• Canonical SMILES: C#CCO[C@@H]1OCC[C@H]1Br
• InChI: InChI=1S/C7H9BrO2/c1-2-4-9-7-6(8)3-5-10-7/h1,6-7H,3-5H2/t6-,7-/m1/s1
• InChIKey: AWULWFRVGOGUEH-RNFRBKRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-bromo-2-(prop-2-yn-1-yloxy)oxolane
• IUPAC Traditional name: (2S,3R)-3-bromo-2-(prop-2-yn-1-yloxy)oxolane
• Synonyms: (2R,3S)-rel-3-Bromotetrahydro-2-(2-propyn-1-yloxy)-furan; trans-3-Bromot-2-(2-propynyloxy)-etrahydrofuran; (+/-)-trans-3-Bromotetrahydro-2-(2-propynyloxy)-furan

Database IDs

• CAS Number: 109789-15-3
• PubChem SID: 162257198
• PubChem CID: 29975051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4297221
• LogD (pH = 7.4): 1.4297221
• Log P: 1.4297221
• Molar Refractivity: 41.2672 cm^3
• Polarizability: 16.069185 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Pale-Yellow Oil