1-chloro-3-iodopropane

• ChemBase ID: 64050
• Molecular Formular: C3H6ClI
• Molecular Mass: 204.43721
• Monoisotopic Mass: 203.92027587
• SMILES: ClCCCI
• Canonical SMILES: ClCCCI
• InChI: InChI=1S/C3H6ClI/c4-2-1-3-5/h1-3H2
• InChIKey: SFOYQZYQTQDRIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-iodopropane
• IUPAC Traditional name: propane, 1-chloro-3-iodo-
• Synonyms: 1-Chloro-3-iodopropane; 1-Chloro-3-iodopropane; Trimethylene chloroiodide; 1-氯-3-碘丙烷

Database IDs

• CAS Number: 6940-76-7
• EC Number: 230-088-8
• MDL Number: MFCD00001096
• Beilstein Number: 1731115
• PubChem SID: 24854043; 162029789
• PubChem CID: 81363

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1762373
• LogD (pH = 7.4): 2.1762373
• Log P: 2.1762373
• Molar Refractivity: 33.7532 cm^3
• Polarizability: 13.359002 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170-172 °C(lit.); 170-172°C; 170-172°C
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Density: 1.904; 1.904 g/mL at 25 °C(lit.); 1.939
• Refractive Index: 1.5463; n20/D 1.548(lit.)
• Vapor Pressure: 2 mmHg ( 20 °C)
• Vapor Density: 6.8 (vs air)

Safety Information

• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 98%, stab. with copper; 99%
• Contains: copper as stabilizer
• Linear Formula: Cl(CH2)3I

DETAILS

MP Biomedicals - 05203224

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR2939

Stabilised with copper

Sigma Aldrich - 234478

Application
Conjugate addition of alkyl iodides to α,β-unsaturated nitriles in water.1
Packaging
25, 100 g in glass bottle

REFERENCES

• Bifunctional alkylating agent in which the two halogens may be displaced successively with different nucleophiles. For use in the alkylation of diphenyl sulfide and cyclization to the cyclopropyl diphenyl sulfonium salt, see: Org. Synth. Coll., 6, 364 (1988).