2-bromo-2-(2H3)methyl(2H6)propane

• ChemBase ID: 139708
• Molecular Formular: C4H9Br
• Molecular Mass: 137.01826
• Monoisotopic Mass: 135.98876229
• SMILES: CC(C)(C)Br
• Canonical SMILES: CC(Br)(C)C
• InChI: InChI=1S/C4H9Br/c1-4(2,3)5/h1-3H3
• InChIKey: RKSOPLXZQNSWAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-(^2H₃)methyl(^2H₆)propane
• IUPAC Traditional name: 2-bromo-2-(^2H₃)methyl(^2H₆)propane
• Synonyms: tert-Butyl bromide-d9; 2-Bromo-2-methylpropane-d9; 叔丁基溴-d9; 2-溴-2-甲基丙烷-d9

Database IDs

• CAS Number: 42310-83-8
• MDL Number: MFCD00190390
• PubChem SID: 162233956
• PubChem CID: 71310291

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0754697
• LogD (pH = 7.4): 2.0754697
• Log P: 2.0754697
• Molar Refractivity: 28.1014 cm^3
• Polarizability: 10.84889 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20 °C(lit.)
• Boiling Point: 72-74 °C(lit.)
• Flash Point: 16 °C; 60.8 °F
• Density: 1.295 g/mL at 25 °C
• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 2342
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• RID/ADR: UN 2342 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 145.89 by atom % calculation
• Linear Formula: (CD3)3CBr

DETAILS

Sigma Aldrich - 614556

Packaging
5 g in ampule
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.