1-iodo(2H7)propane

• ChemBase ID: 139715
• Molecular Formular: C3H7I
• Molecular Mass: 169.99215
• Monoisotopic Mass: 169.95924822
• SMILES: CCCI
• Canonical SMILES: CCCI
• InChI: InChI=1S/C3H7I/c1-2-3-4/h2-3H2,1H3
• InChIKey: PVWOIHVRPOBWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo(^2H₇)propane
• IUPAC Traditional name: 1-iodo(^2H₇)propane
• Synonyms: Propyl-d7 iodide; 1-Iodopropane-d7; 丙基碘-d7; 1-碘代丙烷-d7

Database IDs

• CAS Number: 59012-23-6
• MDL Number: MFCD01073920
• PubChem SID: 162233963
• PubChem CID: 12208640

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.331118
• LogD (pH = 7.4): 2.331118
• Log P: 2.331118
• Molar Refractivity: 28.8171 cm^3
• Polarizability: 11.377109 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -101 °C(lit.)
• Boiling Point: 101-102 °C(lit.)
• Flash Point: 111.2 °F; 44 °C
• Density: 1.820 g/mL at 25 °C
• 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: 10-20-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H315-H319-H331-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P311
• RID/ADR: UN 2392 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 176.90 by atom % calculation
• Linear Formula: CD3CD2CD2I

DETAILS

Sigma Aldrich - 614734

Packaging
5 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.