1-bromo(2H7)propane

• ChemBase ID: 139712
• 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(^2H₇)propane
• IUPAC Traditional name: 1-bromo(^2H₇)propane
• Synonyms: Propyl bromide-d7; 1-Bromopropane-d7; 正丙基溴-d7; 1-溴丙烷-d7

Database IDs

• MDL Number: MFCD01074113
• PubChem SID: 162233960
• PubChem CID: 57814318

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: 9.053863 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: 22 °C; 71.6 °F
• Density: 1.430 g/mL at 25 °C
• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2344
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 60-63-10-36/37/38-48/20-53-67
• Safety Statements: 53-26-36/37-45
• 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: 98 atom % D
• Contains: copper as stabilizer
• Mol. Weight: mol wt 129.89 by atom % calculation
• Linear Formula: CD3CD2CD2Br

DETAILS

Sigma Aldrich - 614874

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.