5-bromopent-1-yne

• ChemBase ID: 162999
• Molecular Formular: C5H7Br
• Molecular Mass: 147.01308
• Monoisotopic Mass: 145.97311222
• SMILES: C#CCCCBr
• Canonical SMILES: BrCCCC#C
• InChI: InChI=1S/C5H7Br/c1-2-3-4-5-6/h1H,3-5H2
• InChIKey: KEKBNXAJNJSILY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopent-1-yne
• IUPAC Traditional name: 5-bromopent-1-yne
• Synonyms: 1-Bromo-4-pentyne; 5-Bromopentyne; 5-Bromo-1-pentyne; 5-bromopent-1-yne

Database IDs

• CAS Number: 28077-72-7
• MDL Number: MFCD02258725
• PubChem SID: 162257134
• PubChem CID: 12117575

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.982823
• LogD (pH = 7.4): 1.982823
• Log P: 1.982823
• Molar Refractivity: 31.232 cm^3
• Polarizability: 11.590578 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane
• Apperance: Pale Yellow Oil
• Hydrophobicity(logP): 1.834

Product Information

• Purity: 95%