1,4-diiodobutane

• ChemBase ID: 146560
• Molecular Formular: C4H8I2
• Molecular Mass: 309.91526
• Monoisotopic Mass: 309.87154626
• SMILES: C(CCI)CI
• Canonical SMILES: ICCCCI
• InChI: InChI=1S/C4H8I2/c5-3-1-2-4-6/h1-4H2
• InChIKey: ROUYUBHVBIKMQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diiodobutane
• IUPAC Traditional name: butane, 1,4-diiodo-
• Synonyms: 1,4-Diiodobutane; 1,4-Diiodobutane; Tetramethylene diiodide; 四亚甲基二碘; 1,4-二碘代丁烷; 1,4-二碘丁烷

Database IDs

• CAS Number: 628-21-7
• EC Number: 211-032-1
• MDL Number: MFCD00001099
• Beilstein Number: 1098276
• PubChem SID: 24863710; 162240754; 24893380
• PubChem CID: 12337

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.309373
• LogD (pH = 7.4): 3.309373
• Log P: 3.309373
• Molar Refractivity: 46.63 cm^3
• Polarizability: 18.599262 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 5-7°C; 6 °C(lit.)
• Boiling Point: 108-110°C/10mm; 147-152 °C/26 mmHg(lit.)
• Density: 2.35 g/mL at 25 °C(lit.); 2.350
• Refractive Index: 1.6212; n20/D 1.621; n20/D 1.621(lit.)
• Transition Temperature: solidification point 6 °C(lit.)

Safety Information

• Storage Warning: Light Sensitive
• RTECS: EJ9200000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); ≥99%; 95+%; 99%, stab. with copper
• Grade: purum
• Contains: copper as stabilizer; copper turnings as stabilizer
• Linear Formula: I(CH2)4I

DETAILS

Sigma Aldrich - D122602

Packaging
25, 100 g in glass bottle