2-bromo(2-2H)propane

• ChemBase ID: 138783
• Molecular Formular: C3H7Br
• Molecular Mass: 122.99168
• Monoisotopic Mass: 121.97311222
• SMILES: C(C)(C)Br
• Canonical SMILES: CC(Br)C
• InChI: InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3
• InChIKey: NAMYKGVDVNBCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo(2-^2H)propane
• IUPAC Traditional name: 2-bromo(2-^2H)propane
• Synonyms: Isopropyl-2-d1 bromide; 2-Bromopropane-2-d1; 溴代异丙烷-2-d1; 2-溴丙烷-2-d1

Database IDs

• CAS Number: 4067-80-5
• MDL Number: MFCD01073991
• PubChem SID: 162233034; 24872657
• PubChem CID: 16213514

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.794893
• LogD (pH = 7.4): 1.794893
• Log P: 1.794893
• Molar Refractivity: 23.4632 cm^3
• Polarizability: 9.058647 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -89 °C(lit.)
• Boiling Point: 59 °C(lit.)
• Flash Point: 19 °C; 66.2 °F
• Density: 1.321 g/mL at 25 °C
• Refractive Index: n20/D 1.4252(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 2344
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H360-H373
• GHS Precautionary statements: P201-P210-P308 + P313
• RID/ADR: UN 2344 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 123.98 by atom % calculation
• Linear Formula: (CH3)2CDBr

DETAILS

Sigma Aldrich - 491357

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.