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

• ChemBase ID: 81112
• Molecular Formular: C10H13I
• Molecular Mass: 260.11469
• Monoisotopic Mass: 260.00619842
• SMILES: Ic1c(c(cc(c1C)C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1C)I)C
• InChI: InChI=1S/C10H13I/c1-6-5-7(2)9(4)10(11)8(6)3/h5H,1-4H3
• InChIKey: MCRSYYLHVQGFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1,2,4,5-tetramethylbenzene
• IUPAC Traditional name: 3-iodo-1,2,4,5-tetramethylbenzene
• Synonyms: 3-iodo-1,2,4,5-tetramethylbenzene; 2,3,5,6-Tetramethyliodobenzene; 3-Iodo-1,2,4,5-tetramethylbenzene; 3-碘-1,2,4,5-四甲基苯

Database IDs

• CAS Number: 2100-25-6
• EC Number: 218-266-3
• MDL Number: MFCD00013705
• Beilstein Number: 1862299
• PubChem SID: 162068231
• PubChem CID: 75011

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: 22.413033 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 98%