2-bromohex-3-yne

• ChemBase ID: 242704
• Molecular Formular: C6H9Br
• Molecular Mass: 161.03966
• Monoisotopic Mass: 159.98876229
• SMILES: C(#CCC)C(Br)C
• Canonical SMILES: CCC#CC(Br)C
• InChI: InChI=1S/C6H9Br/c1-3-4-5-6(2)7/h6H,3H2,1-2H3
• InChIKey: INVSOEBLJVJTJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromohex-3-yne
• IUPAC Traditional name: 2-bromohex-3-yne
• Synonyms: 2-bromohex-3-yne

Database IDs

• MDL Number: MFCD07780184
• PubChem SID: 164298614
• PubChem CID: 53401383

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.947167
• LogD (pH = 7.4): 2.947167
• Log P: 2.947167
• Molar Refractivity: 36.3966 cm^3
• Polarizability: 13.400395 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.963

Product Information

• Purity: 95%