1-chloro-4-(3-iodopropoxy)benzene; methylbenzene

• ChemBase ID: 85873
• Molecular Formular: C16H18ClIO
• Molecular Mass: 388.67099
• Monoisotopic Mass: 388.00909088
• SMILES: Clc1ccc(cc1)OCCCI.Cc1ccccc1
• Canonical SMILES: Cc1ccccc1.ICCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C9H10ClIO.C7H8/c10-8-2-4-9(5-3-8)12-7-1-6-11;1-7-5-3-2-4-6-7/h2-5H,1,6-7H2;2-6H,1H3
• InChIKey: GPEMLNWZYRZZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(3-iodopropoxy)benzene; methylbenzene
• IUPAC Traditional name: 1-chloro-4-(3-iodopropoxy)benzene; toluene
• Synonyms: 1-(4-Chlorophenoxy)-3-iodopropane, solution in toluene(50%)

Database IDs

• CAS Number: 306935-89-7
• MDL Number: MFCD02090140
• PubChem SID: 162072989
• PubChem CID: 18525949

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7598417
• LogD (pH = 7.4): 3.7598417
• Log P: 3.7598417
• Molar Refractivity: 59.7669 cm^3
• Polarizability: 23.437553 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true