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

• ChemBase ID: 135165
• Molecular Formular: C2HBr2ClO2
• Molecular Mass: 253.28179484
• Monoisotopic Mass: 250.80653579
• SMILES: [13C](=O)(C(Cl)(Br)Br)O
• Canonical SMILES: O[13C](=O)C(Br)(Br)Cl
• InChI: InChI=1S/C2HBr2ClO2/c3-2(4,5)1(6)7/h(H,6,7)/i1+1
• InChIKey: UCZDDMGNCJJAHK-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibromo-2-chloro(1-^1^3C)acetic acid
• IUPAC Traditional name: dibromo(chloro)(^1^3C)acetic acid
• Synonyms: Chlorodibromoacetic acid-1-13C; 二溴一氯乙酸-1-13C

Database IDs

• MDL Number: MFCD04118158
• PubChem SID: 162229440
• PubChem CID: 71309122

CALCULATED PROPERTIES

• Acid pKa: 1.1166471
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.642794
• LogD (pH = 7.4): -1.6989148
• Log P: 1.8297883
• Molar Refractivity: 33.7753 cm^3
• Polarizability: 13.413757 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-102 °C
• Mass Shift: M+1

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 253.27 by atom % calculation
• Linear Formula: Br2ClC13CO2H

DETAILS

Sigma Aldrich - 604267

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.