1-iodo-4-pentylbenzene

• ChemBase ID: 9835
• Molecular Formular: C11H15I
• Molecular Mass: 274.14127
• Monoisotopic Mass: 274.02184848
• SMILES: c1c(ccc(c1)I)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)I
• InChI: InChI=1S/C11H15I/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3
• InChIKey: MTRMOYSZRPLAOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-pentylbenzene
• IUPAC Traditional name: 1-iodo-4-pentylbenzene
• Synonyms: 4-Iodopentylbenzene; 4-n-Amyliodobenzene; 1-Iodo-4-n-pentylbenzene; 1-碘-4-正戊烷基苯

Database IDs

• CAS Number: 85017-60-3
• MDL Number: MFCD00079767
• PubChem SID: 160973142
• PubChem CID: 145057

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1938863
• LogD (pH = 7.4): 5.1938863
• Log P: 5.1938863
• Molar Refractivity: 62.8657 cm^3
• Polarizability: 24.447954 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 88°C/1mm; 88°C/1mm
• Flash Point: >110°C(230°F)
• Density: 1.38

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98%; 99%