(1R)-1-(2H-1,3-benzodioxol-5-yl)-2-bromoethan-1-ol

• ChemBase ID: 263605
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c12cc(ccc1OCO2)[C@@H](O)CBr
• Canonical SMILES: BrC[C@@H](c1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C9H9BrO3/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3,7,11H,4-5H2/t7-/m0/s1
• InChIKey: FHFTXZYDHDDIBD-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(2H-1,3-benzodioxol-5-yl)-2-bromoethan-1-ol
• IUPAC Traditional name: (1R)-1-(2H-1,3-benzodioxol-5-yl)-2-bromoethanol
• Synonyms: (1R)-1-(2H-1,3-benzodioxol-5-yl)-2-bromoethan-1-ol

Database IDs

• MDL Number: MFCD09863603
• PubChem SID: 164319515
• PubChem CID: 25324229

CALCULATED PROPERTIES

• Acid pKa: 13.614128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7388817
• LogD (pH = 7.4): 1.7388815
• Log P: 1.7388817
• Molar Refractivity: 50.6378 cm^3
• Polarizability: 19.940697 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.581

Product Information

• Purity: 95%