1-chloro-4-iodobutane

• ChemBase ID: 111795
• Molecular Formular: C4H8ClI
• Molecular Mass: 218.46379
• Monoisotopic Mass: 217.93592594
• SMILES: ClCCCCI
• Canonical SMILES: ClCCCCI
• InChI: InChI=1S/C4H8ClI/c5-3-1-2-4-6/h1-4H2
• InChIKey: JXOSPTBRSOYXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-iodobutane
• IUPAC Traditional name: 1-chloro-4-iodobutane
• Synonyms: 1-IODO-4-CHLOROBUTANE; 1-Chloro-4-iodobutane; 1-Chloro-4-iodobutane; Tetramethylene chloroiodide; 1-氯-4-碘丁烷

Database IDs

• CAS Number: 10297-05-9
• EC Number: 233-669-4
• MDL Number: MFCD00039415
• Beilstein Number: 1361365
• PubChem SID: 24864660; 162096716
• PubChem CID: 82527

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6936
• LogD (pH = 7.4): 2.6936
• Log P: 2.6936
• Molar Refractivity: 38.3978 cm^3
• Polarizability: 15.1270075 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 193°C; 88-89 °C/19 mmHg(lit.)
• Flash Point: 199.4 °F; 93 °C; 93°C(199°F)
• Density: 1.785; 1.785 g/mL at 25 °C(lit.)
• Refractive Index: 1.5400; n20/D 1.54(lit.)

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H227; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-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: 95+%; 97%; 98%
• Contains: copper as stabilizer
• Linear Formula: I(CH2)4Cl

DETAILS

MP Biomedicals - 05221045

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 396222

Packaging
5, 25 mL in glass bottle