(1S)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-ol

• ChemBase ID: 280533
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c12cc(ccc1OCCO2)[C@H](O)CBr
• Canonical SMILES: BrC[C@H](c1ccc2c(c1)OCCO2)O
• InChI: InChI=1S/C10H11BrO3/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9/h1-2,5,8,12H,3-4,6H2/t8-/m1/s1
• InChIKey: GDDCWSLVZAXMLA-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-ol
• IUPAC Traditional name: (1S)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
• Synonyms: (1S)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol

Database IDs

• MDL Number: MFCD09863589
• PubChem SID: 180666064
• PubChem CID: 25324203

CALCULATED PROPERTIES

• Acid pKa: 13.628215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6287807
• LogD (pH = 7.4): 1.6287805
• Log P: 1.6287807
• Molar Refractivity: 55.8283 cm^3
• Polarizability: 21.746504 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.54

Product Information

• Purity: 95%