2-iodo-1,3,5-trimethylbenzene

• ChemBase ID: 9957
• Molecular Formular: C9H11I
• Molecular Mass: 246.08811
• Monoisotopic Mass: 245.99054835
• SMILES: c1(I)c(C)cc(cc1C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)I
• InChI: InChI=1S/C9H11I/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3
• InChIKey: GTPNXFKONRIHRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-1,3,5-trimethylbenzene
• IUPAC Traditional name: 2-iodo-1,3,5-trimethylbenzene
• Synonyms: Iodomesitylene; 2-Iodo-1,3,5-trimethylbenzene; 2-Iodomesitylene; Mesityl iodide; 2,4,6-Trimethyliodobenzene; Iodomesitylene; 2,4,6-Trimethyliodobenzene; 2-Iodo-1,3,5-trimethylbenzene; 2-碘-1,3,5-三甲基苯

Database IDs

• CAS Number: 4028-63-1
• EC Number: 223-709-9
• MDL Number: MFCD00013707
• Beilstein Number: 1860064
• PubChem SID: 160973264
• PubChem CID: 77647

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4424543
• LogD (pH = 7.4): 4.4424543
• Log P: 4.4424543
• Molar Refractivity: 54.5441 cm^3
• Polarizability: 20.66724 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-29°C; 28-30°C; 28-30°C

Safety Information

• Storage Warning: Irritant/Light Sensitive; LIGHT SENSITIVE; Light Sensitive
• TSCA Listed: false; 否

Product Information

• Purity: 98%; 99%