(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)methanol

• ChemBase ID: 257524
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1c2c(cc(c1Br)CO)OCCO2
• Canonical SMILES: OCc1cc2OCCOc2cc1Br
• InChI: InChI=1S/C9H9BrO3/c10-7-4-9-8(3-6(7)5-11)12-1-2-13-9/h3-4,11H,1-2,5H2
• InChIKey: SCHRZPSJDFOTHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
• IUPAC Traditional name: (7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
• Synonyms: (7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)methanol

Database IDs

• MDL Number: MFCD08443427
• PubChem SID: 164313434
• PubChem CID: 16770142

CALCULATED PROPERTIES

• Acid pKa: 14.730329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4877812
• LogD (pH = 7.4): 1.4877812
• Log P: 1.4877812
• Molar Refractivity: 51.4541 cm^3
• Polarizability: 20.031927 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.879

Product Information

• Purity: 95%