1-butyl-4-iodobenzene

• ChemBase ID: 87022
• Molecular Formular: C10H13I
• Molecular Mass: 260.11469
• Monoisotopic Mass: 260.00619842
• SMILES: Ic1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)I
• InChI: InChI=1S/C10H13I/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3
• InChIKey: XILRUONFYBUYIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-iodobenzene
• IUPAC Traditional name: 1-butyl-4-iodobenzene
• Synonyms: 1-butyl-4-iodobenzene; 4-Iodo-n-butylbenzene; 1-n-Butyl-4-iodobenzene; 1-正-丁基-4-碘苯

Database IDs

• CAS Number: 20651-67-6
• MDL Number: MFCD00051927
• Beilstein Number: 3030029
• PubChem SID: 162074138
• PubChem CID: 2724607

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7493176
• LogD (pH = 7.4): 4.7493176
• Log P: 4.7493176
• Molar Refractivity: 58.2647 cm^3
• Polarizability: 22.62514 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-82°C/0.5mm
• Density: 1.462
• Refractive Index: 1.5690

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 95+%; 98%