[5-bromo-2-(prop-2-yn-1-yloxy)phenyl]methanol

• ChemBase ID: 311999
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: c1(c(ccc(c1)Br)OCC#C)CO
• Canonical SMILES: C#CCOc1ccc(cc1CO)Br
• InChI: InChI=1S/C10H9BrO2/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h1,3-4,6,12H,5,7H2
• InChIKey: KTEZMPUCEZUBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-bromo-2-(prop-2-yn-1-yloxy)phenyl]methanol
• IUPAC Traditional name: [5-bromo-2-(prop-2-yn-1-yloxy)phenyl]methanol
• Synonyms: [5-bromo-2-(2-propyn-1-yloxy)phenyl]methanol

Database IDs

• CAS Number: 693806-45-0
• MDL Number: MFCD04210329

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0450604
• LogD (pH = 7.4): 2.0450604
• Log P: 2.0450604
• Molar Refractivity: 54.5401 cm^3
• Polarizability: 20.712557 Å^3
• Polar Surface Area: 29.46 Å^2