2-bromo(2-13C)ethan-1-ol

• ChemBase ID: 134595
• Molecular Formular: C2H5BrO
• Molecular Mass: 125.95715484
• Monoisotopic Mass: 124.95573162
• SMILES: C([13CH2]Br)O
• Canonical SMILES: OC[13CH2]Br
• InChI: InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2/i1+1
• InChIKey: LDLCZOVUSADOIV-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo(2-^1^3C)ethan-1-ol
• IUPAC Traditional name: 2-bromo(2-^1^3C)ethanol
• Synonyms: Ethylene-2-13C bromohydrin; 2-Bromoethanol-2-13C; Ethylene-13C2,d4 bromohydrin; 2-Bromoethanol-13C2,1,1,2,2-d4; 亚乙基溴醇-2-13C; 2-溴乙醇-2-13C; 亚乙基溴醇-13C2,d4; 2-溴乙醇-13C2,1,1,2,2-d4

Database IDs

• CAS Number: 1173021-40-3; 1216889-96-1
• MDL Number: MFCD08702921
• PubChem SID: 162228871
• PubChem CID: 71308829

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: >110 °C; >230 °F
• Density: 1.777 g/mL at 25 °C(lit.); 1.846 g/mL at 25 °C(lit.)
• Mass Shift: M+1; M+5

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

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 125.95 by atom % calculation; mol wt 130.87 by atom % calculation
• Linear Formula: Br13CD213CD2OH; Br13CH2CH2OH

DETAILS

Sigma Aldrich - 600024

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.

Sigma Aldrich - 637947

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.