1-iodo-2,3,4,5-tetramethylbenzene

• ChemBase ID: 81111
• Molecular Formular: C10H13I
• Molecular Mass: 260.11469
• Monoisotopic Mass: 260.00619842
• SMILES: Ic1cc(c(c(c1C)C)C)C
• Canonical SMILES: Cc1c(C)cc(c(c1C)C)I
• InChI: InChI=1S/C10H13I/c1-6-5-10(11)9(4)8(3)7(6)2/h5H,1-4H3
• InChIKey: PSTRAAIJGQNXGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2,3,4,5-tetramethylbenzene
• IUPAC Traditional name: 1-iodo-2,3,4,5-tetramethylbenzene
• Synonyms: 1-iodo-2,3,4,5-tetramethylbenzene

Database IDs

• CAS Number: 54509-71-6
• MDL Number: MFCD00052026
• PubChem SID: 162068230
• PubChem CID: 2776943

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.955876
• LogD (pH = 7.4): 4.955876
• Log P: 4.955876
• Molar Refractivity: 59.5853 cm^3
• Polarizability: 22.411554 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true