2-bromo(1-13C)acetic acid

• ChemBase ID: 138937
• Molecular Formular: C2H3BrO2
• Molecular Mass: 139.94067484
• Monoisotopic Mass: 138.93499617
• SMILES: C([13C](=O)O)Br
• Canonical SMILES: O[13C](=O)CBr
• InChI: InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/i2+1
• InChIKey: KDPAWGWELVVRCH-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57858-24-9
• MDL Number: MFCD00002680
• PubChem SID: 162233188; 24856879
• PubChem CID: 10678317

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+1

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: 99 atom % 13C
• Mol. Weight: mol wt 139.93 by atom % calculation
• Linear Formula: BrCH213CO2H

DETAILS

Sigma Aldrich - 279331

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.