1-tert-butyl-3-iodobenzene

• ChemBase ID: 84355
• Molecular Formular: C10H13I
• Molecular Mass: 260.11469
• Monoisotopic Mass: 260.00619842
• SMILES: Ic1cccc(c1)C(C)(C)C
• Canonical SMILES: Ic1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C10H13I/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3
• InChIKey: DZOSRDFXDIXEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3-iodobenzene
• IUPAC Traditional name: 1-tert-butyl-3-iodobenzene
• Synonyms: 3-(tert-Butyl)iodobenzene

Database IDs

• CAS Number: 58164-02-6
• MDL Number: MFCD01764504
• PubChem SID: 162071471
• PubChem CID: 637958

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: 22.623896 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true