1-bromo(1,1-2H2)ethane

• ChemBase ID: 150736
• Molecular Formular: C2H5Br
• Molecular Mass: 108.9651
• Monoisotopic Mass: 107.95746216
• SMILES: C(C)Br
• Canonical SMILES: CCBr
• InChI: InChI=1S/C2H5Br/c1-2-3/h2H2,1H3
• InChIKey: RDHPKYGYEGBMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(1,1-^2H₂)ethane
• IUPAC Traditional name: 1-bromo(1,1-^2H₂)ethane
• Synonyms: Ethyl-1,1-d2 bromide; Bromoethane-1,1-d2; 乙基溴-1,1-d2; 溴乙烷-1,1-d2

Database IDs

• CAS Number: 3652-84-4
• MDL Number: MFCD00190387
• PubChem SID: 162244897; 24872137
• PubChem CID: 12112954

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.378318
• LogD (pH = 7.4): 1.378318
• Log P: 1.378318
• Molar Refractivity: 19.0444 cm^3
• Polarizability: 7.285358 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -119 °C(lit.)
• Boiling Point: 37-40 °C(lit.)
• Flash Point: -23 °C; -9.4 °F
• Density: 1.486 g/mL at 25 °C
• Refractive Index: n20/D 1.424(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1891
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 11-20/22-40
• Safety Statements: 36/37
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302 + H332-H351
• GHS Precautionary statements: P210-P281
• RID/ADR: UN 1891 6.1/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 110.94 by atom % calculation
• Linear Formula: CH3CD2Br

DETAILS

Sigma Aldrich - 485810

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.