(1S)-2-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-ol

• ChemBase ID: 280593
• Molecular Formular: C11H13BrO3
• Molecular Mass: 273.12312
• Monoisotopic Mass: 272.00480628
• SMILES: c12cc(ccc1OCCCO2)[C@H](O)CBr
• Canonical SMILES: BrC[C@H](c1ccc2c(c1)OCCCO2)O
• InChI: InChI=1S/C11H13BrO3/c12-7-9(13)8-2-3-10-11(6-8)15-5-1-4-14-10/h2-3,6,9,13H,1,4-5,7H2/t9-/m1/s1
• InChIKey: IGLNDNHRRWDRBQ-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-ol
• IUPAC Traditional name: (1S)-2-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
• Synonyms: (1S)-2-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol

Database IDs

• MDL Number: MFCD09863649
• PubChem SID: 180666124
• PubChem CID: 25324300

CALCULATED PROPERTIES

• Acid pKa: 13.62943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6887405
• LogD (pH = 7.4): 1.6887403
• Log P: 1.6887405
• Molar Refractivity: 60.6937 cm^3
• Polarizability: 23.555204 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.699

Product Information

• Purity: 95%