2-bromo(1,2-13C2)ethan-1-ol

• ChemBase ID: 138867
• Molecular Formular: C2H5BrO
• Molecular Mass: 126.94980968
• Monoisotopic Mass: 125.95908646
• SMILES: [13CH2]([13CH2]Br)O
• Canonical SMILES: O[13CH2][13CH2]Br
• InChI: InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2/i1+1,2+1
• InChIKey: LDLCZOVUSADOIV-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo(1,2-^1^3C₂)ethan-1-ol
• IUPAC Traditional name: 2-bromo(1,2-^1^3C₂)ethanol
• Synonyms: Ethylene-13C2 bromohydrin; 2-Bromoethanol-13C2; 亚乙基溴醇-13C2; 2-溴乙醇-13C2

Database IDs

• CAS Number: 84508-51-0
• MDL Number: MFCD00142882
• PubChem SID: 24872656; 162233118
• PubChem CID: 12359291

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: 8.047208 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: 1.791 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.493(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 23/24/25-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311 + H331-H314
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P310
• RID/ADR: UN 2922 8/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 126.93 by atom % calculation
• Linear Formula: Br13CH213CH2OH

DETAILS

Sigma Aldrich - 491349

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.