3-bromo-2-oxo(1-13C)propanoic acid

• ChemBase ID: 135538
• Molecular Formular: C3H3BrO3
• Molecular Mass: 167.95077484
• Monoisotopic Mass: 166.92991079
• SMILES: C(C(=O)[13C](=O)O)Br
• Canonical SMILES: O[13C](=O)C(=O)CBr
• InChI: InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/i3+1
• InChIKey: PRRZDZJYSJLDBS-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-oxo(1-^1^3C)propanoic acid
• IUPAC Traditional name: 3-bromo-2-oxo(1-^1^3C)propanoic acid
• Synonyms: 3-Bromopyruvic acid-1-13C; 3-溴丙酮酸-1-13C

Database IDs

• CAS Number: 1173018-50-2
• MDL Number: MFCD09842744
• PubChem SID: 162229812
• PubChem CID: 71309298

CALCULATED PROPERTIES

• Acid pKa: 1.7912446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5205314
• LogD (pH = 7.4): -2.7371578
• Log P: 0.78871304
• Molar Refractivity: 25.7264 cm^3
• Polarizability: 10.159609 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 167.94 by atom % calculation
• Empirical Formula (Hill Notation): 13CC2H3BrO3

DETAILS

Sigma Aldrich - 683604

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.