5-tert-butyl-2-iodo-1,3-dimethylbenzene

• ChemBase ID: 296026
• Molecular Formular: C12H17I
• Molecular Mass: 288.16785
• Monoisotopic Mass: 288.03749854
• SMILES: Cc1cc(cc(c1I)C)C(C)(C)C
• Canonical SMILES: Ic1c(C)cc(cc1C)C(C)(C)C
• InChI: InChI=1S/C12H17I/c1-8-6-10(12(3,4)5)7-9(2)11(8)13/h6-7H,1-5H3
• InChIKey: SCKWYPTZVFBKKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-iodo-1,3-dimethylbenzene
• IUPAC Traditional name: 5-tert-butyl-2-iodo-1,3-dimethylbenzene
• Synonyms: 5-tert-Butyl-2-iodo-m-xylene; 5-tert-Butyl-2-iodo-1,3-dimethylbenzene; 5-叔丁基-2-碘-1,3-二甲基苯

Database IDs

• CAS Number: 5122-20-3
• MDL Number: MFCD00052173
• PubChem SID: 180681557
• PubChem CID: 2739988

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.474089
• LogD (pH = 7.4): 5.474089
• Log P: 5.474089
• Molar Refractivity: 68.1688 cm^3
• Polarizability: 26.129381 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 54-57°C

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 97%