1-bromo(3,3,3-2H3)propane

• ChemBase ID: 139790
• Molecular Formular: C3H7Br
• Molecular Mass: 122.99168
• Monoisotopic Mass: 121.97311222
• SMILES: CCCBr
• Canonical SMILES: CCCBr
• InChI: InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3
• InChIKey: CYNYIHKIEHGYOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(3,3,3-^2H₃)propane
• IUPAC Traditional name: 1-bromo(3,3,3-^2H₃)propane
• Synonyms: Propyl bromide-3,3,3-d3; 1-Bromopropane-3,3,3-d3; 正丙基溴-3,3,3-d3; 1-溴丙烷-3,3,3-d3

Database IDs

• CAS Number: 61809-88-9
• MDL Number: MFCD00142600
• PubChem SID: 162234038
• PubChem CID: 12239982

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9008404
• LogD (pH = 7.4): 1.9008404
• Log P: 1.9008404
• Molar Refractivity: 23.5684 cm^3
• Polarizability: 9.060621 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -110 °C(lit.)
• Boiling Point: 71 °C(lit.)
• Flash Point: 26 °C; 78.8 °F
• Density: 1.387 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2344
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 60-63-11-36/37/38-48/20-67
• Safety Statements: 53-45
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335 + H336-H360FD-H373
• GHS Precautionary statements: P201-P210-P261-P305 + P351 + P338-P308 + P313
• RID/ADR: UN 2344 3/PG 2

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 125.95 by atom % calculation
• Linear Formula: CD3CH2CH2Br

DETAILS

Sigma Aldrich - 614769

Packaging
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.