2-bromo(2H4)ethan-1-ol

• ChemBase ID: 147797
• Molecular Formular: C2H5BrO
• Molecular Mass: 124.9645
• Monoisotopic Mass: 123.95237678
• SMILES: C(CBr)O
• Canonical SMILES: OCCBr
• InChI: InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2
• InChIKey: LDLCZOVUSADOIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo(^2H₄)ethan-1-ol
• IUPAC Traditional name: 2-bromo(^2H₄)ethanol
• Synonyms: Ethylene-d4 bromohydrin; 2-Bromoethanol-1,1,2,2-d4; 亚乙基溴醇-d4; 2-溴乙醇-1,1,2,2-d4

Database IDs

• CAS Number: 81764-55-8
• MDL Number: MFCD00142881
• PubChem SID: 162241980; 24872038
• PubChem CID: 12359290

CALCULATED PROPERTIES

• Acid pKa: 14.914254
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.33140802
• LogD (pH = 7.4): 0.33140802
• Log P: 0.33140802
• Molar Refractivity: 20.5881 cm^3
• Polarizability: 8.040715 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56-57 °C/20 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.819 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.493(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 26/27/28-34-40
• Safety Statements: 23-36/37/39-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300 + H310-H314-H351
• GHS Precautionary statements: P264-P280-P301 + P310-P302 + P350-P305 + P351 + P338-P310
• RID/ADR: UN 2922 8/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 128.91 by atom % calculation
• Linear Formula: BrCD2CD2OH

DETAILS

Sigma Aldrich - 485209

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.