1-ethyl-2-iodo-3-methylbenzene

• ChemBase ID: 86924
• Molecular Formular: C9H11I
• Molecular Mass: 246.08811
• Monoisotopic Mass: 245.99054835
• SMILES: Ic1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1I)C
• InChI: InChI=1S/C9H11I/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3H2,1-2H3
• InChIKey: PCSPENCTMKMGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-iodo-3-methylbenzene
• IUPAC Traditional name: 1-ethyl-2-iodo-3-methylbenzene
• Synonyms: 1-Ethyl-2-iodo-3-methylbenzene; 1-Ethyl-2-iodo-3-methylbenzene; 2-Ethyl-6-methyliodobenzene; 3-Ethyl-2-iodotoluene; 3-乙基-6-碘甲苯

Database IDs

• CAS Number: 175277-95-9
• MDL Number: MFCD00052855
• PubChem SID: 162074040
• PubChem CID: 2734195

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.373602
• LogD (pH = 7.4): 4.373602
• Log P: 4.373602
• Molar Refractivity: 54.1039 cm^3
• Polarizability: 20.737839 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-120°C/15mm; 118-120°C/15mm

Safety Information

• Storage Warning: Irritant; Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 98%