3-(2-bromophenyl)prop-2-yn-1-ol

• ChemBase ID: 797376
• Molecular Formular: C9H7BrO
• Molecular Mass: 211.05528
• Monoisotopic Mass: 209.96802684
• SMILES: C(C#Cc1c(cccc1)Br)O
• Canonical SMILES: OCC#Cc1ccccc1Br
• InChI: InChI=1S/C9H7BrO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6,11H,7H2
• InChIKey: XKDNOCLQNOYLPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenyl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(2-bromophenyl)prop-2-yn-1-ol
• Synonyms: 3-(2-BroMophenyl)prop-2-yn-1-ol

Database IDs

• CAS Number: 116509-98-9

CALCULATED PROPERTIES

• Acid pKa: 14.089351
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4484928
• LogD (pH = 7.4): 2.4484925
• Log P: 2.4484928
• Molar Refractivity: 46.1286 cm^3
• Polarizability: 18.152405 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%