1-ethyl-4-iodobenzene

• ChemBase ID: 89068
• Molecular Formular: C8H9I
• Molecular Mass: 232.06153
• Monoisotopic Mass: 231.97489829
• SMILES: Ic1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)I
• InChI: InChI=1S/C8H9I/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3
• InChIKey: OOLSRHZMXAYDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-iodobenzene
• IUPAC Traditional name: 1-ethyl-4-iodobenzene
• Synonyms: 4-Ethyliodobenzene; 1-Ethyl-4-iodobenzene; 4-Ethyliodobenzene; 1-Ethyl-4-iodobenzene; 1-乙基-4-碘苯

Database IDs

• CAS Number: 25309-64-2
• MDL Number: MFCD00060663
• Beilstein Number: 2076973
• PubChem SID: 162075954; 24870408
• PubChem CID: 141189

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8601804
• LogD (pH = 7.4): 3.8601804
• Log P: 3.8601804
• Molar Refractivity: 49.0627 cm^3
• Polarizability: 18.990244 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -17°C
• Boiling Point: 112-113 °C/20 mmHg(lit.); 112-113°C/20mm
• Flash Point: 107 °C; 107°C(224°F); 224.6 °F
• Density: 1.6 g/mL at 25 °C(lit.); 1.600
• Refractive Index: 1.5910; n20/D 1.59(lit.)

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: C2H5C6H4I

DETAILS

Sigma Aldrich - 467413

Packaging
10 mL in glass bottle