2-bromo-2,2-dichloro(1-13C)acetic acid

• ChemBase ID: 135157
• Molecular Formular: C2HBrCl2O2
• Molecular Mass: 208.83079484
• Monoisotopic Mass: 206.85705147
• SMILES: [13C](=O)(C(Cl)(Cl)Br)O
• Canonical SMILES: O[13C](=O)C(Br)(Cl)Cl
• InChI: InChI=1S/C2HBrCl2O2/c3-2(4,5)1(6)7/h(H,6,7)/i1+1
• InChIKey: XSWVFEQKZFUULO-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2,2-dichloro(1-^1^3C)acetic acid
• IUPAC Traditional name: bromodichloro(^1^3C)acetic acid
• Synonyms: Bromodichloroacetic acid-1-13C; 一溴二氯乙酸-1-13C

Database IDs

• MDL Number: MFCD04118157
• PubChem SID: 162229432
• PubChem CID: 71309118

CALCULATED PROPERTIES

• Acid pKa: 1.451763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7351958
• LogD (pH = 7.4): -1.8483999
• Log P: 1.6794156
• Molar Refractivity: 30.9668 cm^3
• Polarizability: 12.176081 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+1

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 208.82 by atom % calculation
• Linear Formula: BrCl2C13CO2H

DETAILS

Sigma Aldrich - 604259

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.