2-bromo(1-13C)propanoic acid

• ChemBase ID: 137229
• Molecular Formular: C3H5BrO2
• Molecular Mass: 153.96725484
• Monoisotopic Mass: 152.95064624
• SMILES: CC([13C](=O)O)Br
• Canonical SMILES: CC([13C](=O)O)Br
• InChI: InChI=1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/i3+1
• InChIKey: MONMFXREYOKQTI-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo(1-^1^3C)propanoic acid
• IUPAC Traditional name: 2-bromo(1-^1^3C)propanoic acid
• Synonyms: 2-Bromopropionic acid-1-13C; 2-溴丙酸-1-13C

Database IDs

• CAS Number: 100900-34-3
• MDL Number: MFCD00064203
• PubChem SID: 162231494; 24857050
• PubChem CID: 16211824

CALCULATED PROPERTIES

• Acid pKa: 2.8647847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.515819
• LogD (pH = 7.4): -2.4203494
• Log P: 1.0682576
• Molar Refractivity: 24.8743 cm^3
• Polarizability: 9.901194 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 203 °C(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 1.7 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4749(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• 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
• RID/ADR: UN 3261 8/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 153.96 by atom % calculation
• Linear Formula: CH3CH(Br)13CO2H

DETAILS

Sigma Aldrich - 282456

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.