2-bromo(1,2-13C2)acetic acid

• ChemBase ID: 135993
• Molecular Formular: C2H3BrO2
• Molecular Mass: 140.93332968
• Monoisotopic Mass: 139.93835101
• SMILES: [13CH2]([13C](=O)O)Br
• Canonical SMILES: O[13C](=O)[13CH2]Br
• InChI: InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/i1+1,2+1
• InChIKey: KDPAWGWELVVRCH-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo(1,2-^1^3C₂)acetic acid
• IUPAC Traditional name: bromo(^1^3C₂)acetic acid
• Synonyms: Bromoacetic acid-13C2,d3; Bromoacetic acid-13C2; 溴乙酸-13C2,d3; 溴乙酸-13C2

Database IDs

• CAS Number: 1215692-10-6; 52947-00-9
• MDL Number: MFCD09842635; MFCD00002679
• PubChem SID: 162230264; 24857135
• PubChem CID: 10486941

CALCULATED PROPERTIES

• Acid pKa: 2.638998
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.27769
• LogD (pH = 7.4): -3.0052185
• Log P: 0.49949336
• Molar Refractivity: 20.3804 cm^3
• Polarizability: 8.17083 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49 °C(lit.)
• Boiling Point: 208 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Mass Shift: M+2; M+5

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N); Toxic (T)
• UN Number: 3425
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 23/24/25-35-43-50
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H317-H331-H400
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338-P310
• RID/ADR: UN 3425 8/PG 2

Product Information

• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 140.91 by atom % calculation; mol wt 142.89 by atom % calculation
• Linear Formula: Br13CD213CO2D; Br13CH213CO2H

DETAILS

Sigma Aldrich - 283835

Packaging
1 g in glass bottle
250 mg 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.

Sigma Aldrich - 607525

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.