2-bromo(1,1,1,3,3,3-2H6)propane

• ChemBase ID: 135533
• Molecular Formular: C3H7Br
• Molecular Mass: 122.99168
• Monoisotopic Mass: 121.97311222
• SMILES: CC(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(1,1,1,3,3,3-^2H₆)propane
• IUPAC Traditional name: 2-bromo(1,1,1,3,3,3-^2H₆)propane
• Synonyms: 2-Bromopropane-1,1,1,3,3,3-d6; 2-溴丙烷-1,1,1,3,3,3-d6

Database IDs

• CAS Number: 52809-76-4
• MDL Number: MFCD00142883
• PubChem SID: 162229807
• PubChem CID: 10558644

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: 9.06064 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 19 °C; 66.2 °F
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2344
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 60-11-48/20-66
• Safety Statements: 53-45
• 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
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % D
• Linear Formula: (CD3)2CHBr

DETAILS

Sigma Aldrich - 680176

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.