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

• ChemBase ID: 91563
• Molecular Formular: C9H7BrO
• Molecular Mass: 211.05528
• Monoisotopic Mass: 209.96802684
• SMILES: OCC#Cc1cc(ccc1)Br
• Canonical SMILES: OCC#Cc1cccc(c1)Br
• InChI: InChI=1S/C9H7BrO/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7,11H,6H2
• InChIKey: UNSAJINGUOTTRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 170859-80-0
• MDL Number: MFCD04039055
• PubChem SID: 162078262
• PubChem CID: 3645641

CALCULATED PROPERTIES

• Acid pKa: 14.113866
• 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: 18.148489 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant