tribromo(1-13C)acetic acid

• ChemBase ID: 135248
• Molecular Formular: C2HBr3O2
• Molecular Mass: 297.73279484
• Monoisotopic Mass: 294.75602011
• SMILES: [13C](=O)(C(Br)(Br)Br)O
• Canonical SMILES: O[13C](=O)C(Br)(Br)Br
• InChI: InChI=1S/C2HBr3O2/c3-2(4,5)1(6)7/h(H,6,7)/i1+1
• InChIKey: QIONYIKHPASLHO-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tribromo(1-^1^3C)acetic acid
• IUPAC Traditional name: tribromo(^1^3C)acetic acid
• Synonyms: Tribromoacetic acid-1-13C; 三溴乙酸-1-13C

Database IDs

• MDL Number: MFCD04118156
• PubChem SID: 162229523
• PubChem CID: 71309175

CALCULATED PROPERTIES

• Acid pKa: 0.7050879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5263617
• LogD (pH = 7.4): -1.5490099
• Log P: 1.9801612
• Molar Refractivity: 36.5838 cm^3
• Polarizability: 14.675968 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132 °C
• Boiling Point: 245 °C
• Mass Shift: M+1

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 297.71 by atom % calculation
• Linear Formula: Br3C13CO2H

DETAILS

Sigma Aldrich - 604240

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.