1-tert-butyl-2-iodobenzene

• ChemBase ID: 235596
• Molecular Formular: C10H13I
• Molecular Mass: 260.11469
• Monoisotopic Mass: 260.00619842
• SMILES: c1(C(C)(C)C)c(I)cccc1
• Canonical SMILES: Ic1ccccc1C(C)(C)C
• InChI: InChI=1S/C10H13I/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,1-3H3
• InChIKey: MMFGMLZMUNVLHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-2-iodobenzene
• IUPAC Traditional name: 1-tert-butyl-2-iodobenzene
• Synonyms: 1-tert-butyl-2-iodobenzene

Database IDs

• MDL Number: MFCD15527509
• PubChem SID: 164291506
• PubChem CID: 637957

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4472466
• LogD (pH = 7.4): 4.4472466
• Log P: 4.4472466
• Molar Refractivity: 58.0864 cm^3
• Polarizability: 22.62563 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.791

Product Information

• Purity: 95%