1-iodo-2,2-dimethylpropane

• ChemBase ID: 151237
• Molecular Formular: C5H11I
• Molecular Mass: 198.04531
• Monoisotopic Mass: 197.99054835
• SMILES: CC(C)(C)CI
• Canonical SMILES: ICC(C)(C)C
• InChI: InChI=1S/C5H11I/c1-5(2,3)4-6/h4H2,1-3H3
• InChIKey: CJTZXIJETZZARD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2,2-dimethylpropane
• IUPAC Traditional name: 1-iodo-2,2-dimethylpropane
• Synonyms: 2,2-Dimethyl-1-iodopropane; Neopentyl iodide; 1-Iodo-2,2-dimethylpropane; 新戊基碘; 碘代新戊烷; 1-碘-2,2-二甲基丙烷

Database IDs

• CAS Number: 15501-33-4
• EC Number: 239-533-0
• MDL Number: MFCD00001083
• Beilstein Number: 1718796
• PubChem SID: 24858164; 162245393
• PubChem CID: 84953

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.074092
• LogD (pH = 7.4): 3.074092
• Log P: 3.074092
• Molar Refractivity: 37.6868 cm^3
• Polarizability: 14.953561 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-71 °C/100 mmHg(lit.)
• Flash Point: 33 °C; 91.4 °F
• Density: 1.494 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.489; n20/D 1.489(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-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 1993 3/PG 3

Product Information

• Purity: ≥95% (GC); 98%
• Grade: technical
• Contains: silver wool as stabilizer
• Linear Formula: (CH3)3CCH2I

DETAILS

Sigma Aldrich - 301086

Packaging
5, 25 g in glass bottle