1-bromo-3-(prop-2-yn-1-yloxy)benzene

• ChemBase ID: 271543
• Molecular Formular: C9H7BrO
• Molecular Mass: 211.05528
• Monoisotopic Mass: 209.96802684
• SMILES: C(#C)COc1cc(Br)ccc1
• Canonical SMILES: C#CCOc1cccc(c1)Br
• InChI: InChI=1S/C9H7BrO/c1-2-6-11-9-5-3-4-8(10)7-9/h1,3-5,7H,6H2
• InChIKey: NWOMEMWJZOKRQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(prop-2-yn-1-yloxy)benzene
• IUPAC Traditional name: 1-bromo-3-(prop-2-yn-1-yloxy)benzene
• Synonyms: 1-bromo-3-(prop-2-yn-1-yloxy)benzene

Database IDs

• MDL Number: MFCD09928819
• PubChem SID: 164327453
• PubChem CID: 13839249

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.81241
• LogD (pH = 7.4): 2.81241
• Log P: 2.81241
• Molar Refractivity: 47.7242 cm^3
• Polarizability: 18.209923 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.664

Product Information

• Purity: 95%