2-iodo(2H7)propane

• ChemBase ID: 149323
• Molecular Formular: C3H7I
• Molecular Mass: 169.99215
• Monoisotopic Mass: 169.95924822
• SMILES: CC(C)I
• Canonical SMILES: CC(I)C
• InChI: InChI=1S/C3H7I/c1-3(2)4/h3H,1-2H3
• InChIKey: FMKOJHQHASLBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo(^2H₇)propane
• IUPAC Traditional name: 2-iodo(^2H₇)propane
• Synonyms: Isopropyl-d7 iodide; 2-Iodopropane-d7; 异丙基-d7 碘; 2-碘丙烷-d7

Database IDs

• CAS Number: 101927-33-7
• MDL Number: MFCD00134435
• PubChem SID: 162243491; 24863487
• PubChem CID: 15606284

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1213927
• LogD (pH = 7.4): 2.1213927
• Log P: 2.1213927
• Molar Refractivity: 28.7611 cm^3
• Polarizability: 11.382484 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-90 °C
• Flash Point: 107.6 °F; 42 °C
• Density: 1.774 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4925(lit.)
• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2392
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22
• Safety Statements: 36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302
• RID/ADR: UN 2392 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Contains: copper as stabilizer
• Mol. Weight: mol wt 176.90 by atom % calculation
• Linear Formula: (CD3)2CDI

DETAILS

Sigma Aldrich - 377023

Packaging
1, 5 g in glass bottle