1-iodo-3-(prop-2-yn-1-yl)benzene

• ChemBase ID: 801823
• Molecular Formular: C9H7I
• Molecular Mass: 242.05635
• Monoisotopic Mass: 241.95924822
• SMILES: c1(cc(ccc1)CC#C)I
• Canonical SMILES: C#CCc1cccc(c1)I
• InChI: InChI=1S/C9H7I/c1-2-4-8-5-3-6-9(10)7-8/h1,3,5-7H,4H2
• InChIKey: JKKAWRRKOQLXJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-3-(prop-2-yn-1-yl)benzene
• IUPAC Traditional name: 1-iodo-3-(prop-2-yn-1-yl)benzene
• Synonyms: 1-IODO-3-PROP-2-YNYLBENZENE

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4975944
• LogD (pH = 7.4): 3.4975944
• Log P: 3.4975944
• Molar Refractivity: 52.1253 cm^3
• Polarizability: 19.803226 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1

PROPERTIES

Product Information

• Purity: 98%