2-bromo(1-13C)ethan(18O2)oic acid

• ChemBase ID: 135779
• Molecular Formular: C2H3BrO2
• Molecular Mass: 143.94019684
• Monoisotopic Mass: 142.94348893
• SMILES: C([13C](=[18O])[18OH])Br
• Canonical SMILES: [18OH][13C](=[18O])CBr
• InChI: InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/i2+1,4+2,5+2
• InChIKey: KDPAWGWELVVRCH-WQYKMEHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo(1-^1^3C)ethan(^1^8O₂)oic acid
• IUPAC Traditional name: bromo(^1^3C)ethan(^1^8O₂)oic acid
• Synonyms: Bromoacetic acid-1-13C,18O2; 溴乙酸-1-13C,18O2

Database IDs

• CAS Number: 1218765-25-3
• MDL Number: MFCD08702812
• PubChem SID: 162230051
• PubChem CID: 71309420

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+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

• Purity: 97% (CP)
• Isotopic Purity: 95 atom % 18O; 99 atom % 13C
• Mol. Weight: mol wt 143.73 by atom % calculation
• Linear Formula: BrCH213C18O2H

DETAILS

Sigma Aldrich - 595810

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.