1-(bromomethyl)-1-(prop-2-yn-1-yl)cyclobutane

• ChemBase ID: 248242
• Molecular Formular: C8H11Br
• Molecular Mass: 187.07694
• Monoisotopic Mass: 186.00441235
• SMILES: C(#C)CC1(CBr)CCC1
• Canonical SMILES: BrCC1(CCC1)CC#C
• InChI: InChI=1S/C8H11Br/c1-2-4-8(7-9)5-3-6-8/h1H,3-7H2
• InChIKey: UMJDSEZANNCYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-1-(prop-2-yn-1-yl)cyclobutane
• IUPAC Traditional name: 1-(bromomethyl)-1-(prop-2-yn-1-yl)cyclobutane
• Synonyms: 1-(bromomethyl)-1-(prop-2-yn-1-yl)cyclobutane

Database IDs

• MDL Number: MFCD20636507
• PubChem SID: 164304152
• PubChem CID: 71758422

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7066393
• LogD (pH = 7.4): 2.7066393
• Log P: 2.7066393
• Molar Refractivity: 42.9005 cm^3
• Polarizability: 16.317574 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.827

Product Information

• Purity: 95%