2-iodo-2-methylpropane

• ChemBase ID: 88805
• Molecular Formular: C4H9I
• Molecular Mass: 184.01873
• Monoisotopic Mass: 183.97489829
• SMILES: IC(C)(C)C
• Canonical SMILES: CC(I)(C)C
• InChI: InChI=1S/C4H9I/c1-4(2,3)5/h1-3H3
• InChIKey: ANGGPYSFTXVERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-2-methylpropane
• IUPAC Traditional name: propane, 2-iodo-2-methyl-
• Synonyms: 2-Iodo-2-methylpropane; tert-Butyl iodide; tert-Butyl iodide; 2-Iodo-2-methylpropane; 叔丁基碘; 2-碘-2-甲基丙烷

Database IDs

• CAS Number: 558-17-8
• EC Number: 209-190-1
• MDL Number: MFCD00001068
• Beilstein Number: 505950
• PubChem SID: 162075711; 24854758; 24851968
• PubChem CID: 11206

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2981915
• LogD (pH = 7.4): 2.2981915
• Log P: 2.2981915
• Molar Refractivity: 33.4485 cm^3
• Polarizability: 13.168973 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -38 °C(lit.); -38°C; -38°C
• Boiling Point: 99-100 °C(lit.); 99-100°C; 99-100°C
• Flash Point: 46.4 °F; 7°C; 7°C(44°F); 8 °C
• Density: 1.544 g/mL at 25 °C(lit.); 1.547
• Refractive Index: 1.4910; n20/D 1.491; n20/D 1.491(lit.)

Safety Information

• Storage Warning: Highly Flammable/Mutagenic/Harmful/Light Sensitive; Light Sensitive
• RTECS: TZ4251000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2391; UN2391
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38; 11-36/37/38-53
• Safety Statements: 16-26; 16-26-36; 9-16-23-26-33-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335; H225-H315-H319-H335-H400
• GHS Precautionary statements: P210-P260-P280H-P243-P305+P351+P338; P210-P261-P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2391 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC); 95%; 95%, stab. with copper powder
• Grade: technical
• Contains: copper as stabilizer; silver wool as stabilizer
• Linear Formula: (CH3)3Cl

DETAILS

Apollo Scientific Ltd - OR42211

Stabilised with copper powder

Sigma Aldrich - 245798

Packaging
25, 100 g in glass bottle

REFERENCES

• With DMSO, generates iodomethylsulfonium iodide, a reagent which is more reactive than that derived from tert-Butyl bromide, A13727 for the cleavage of ethylene thioacetals.