4-butyl-1-iodo-2-methylbenzene

• ChemBase ID: 87048
• Molecular Formular: C11H15I
• Molecular Mass: 274.14127
• Monoisotopic Mass: 274.02184848
• SMILES: Ic1ccc(cc1C)CCCC
• Canonical SMILES: CCCCc1ccc(c(c1)C)I
• InChI: InChI=1S/C11H15I/c1-3-4-5-10-6-7-11(12)9(2)8-10/h6-8H,3-5H2,1-2H3
• InChIKey: FQXNRBVROUKCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-1-iodo-2-methylbenzene
• IUPAC Traditional name: 4-butyl-1-iodo-2-methylbenzene
• Synonyms: 4-(But-1-yl)-1-iodo-2-methylbenzene; 4-(But-1-yl)-2-methyliodobenzene; 5-(But-1-yl)-2-iodotoluene

Database IDs

• CAS Number: 175278-38-3
• MDL Number: MFCD00277210
• PubChem SID: 162074164
• PubChem CID: 2801501

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.262739
• LogD (pH = 7.4): 5.262739
• Log P: 5.262739
• Molar Refractivity: 63.3059 cm^3
• Polarizability: 24.37704 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 80-82°C/0.1mm

Safety Information

• Storage Warning: Harmful/Light Sensitive