2,2-dibromo(1-13C)acetic acid

• ChemBase ID: 135368
• Molecular Formular: C2H2Br2O2
• Molecular Mass: 218.83673484
• Monoisotopic Mass: 216.84550814
• SMILES: C([13C](=O)O)(Br)Br
• Canonical SMILES: BrC([13C](=O)O)Br
• InChI: InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)/i2+1
• InChIKey: SIEILFNCEFEENQ-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibromo(1-^1^3C)acetic acid
• IUPAC Traditional name: dibromo(^1^3C)acetic acid
• Synonyms: Dibromoacetic acid-1-13C; 二溴乙酸-1-13C

Database IDs

• MDL Number: MFCD04118155
• PubChem SID: 162229642
• PubChem CID: 71309245

CALCULATED PROPERTIES

• Acid pKa: 1.6010739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.71778
• LogD (pH = 7.4): -2.8888347
• Log P: 0.6994413
• Molar Refractivity: 28.2527 cm^3
• Polarizability: 11.407496 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-38 °C(lit.)
• Boiling Point: 128-130 °C/16 mmHg(lit.)
• Density: 2.382 g/mL at 25 °C
• Mass Shift: M+1

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 218.83 by atom % calculation
• Linear Formula: Br2CH13CO2H

DETAILS

Sigma Aldrich - 604224

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.