2-bromo-2-chloro(1-13C)acetic acid

• ChemBase ID: 135156
• Molecular Formular: C2H2BrClO2
• Molecular Mass: 174.38573484
• Monoisotopic Mass: 172.89602382
• SMILES: C([13C](=O)O)(Cl)Br
• Canonical SMILES: O[13C](=O)C(Br)Cl
• InChI: InChI=1S/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)/i2+1
• InChIKey: GEHJBWKLJVFKPS-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-chloro(1-^1^3C)acetic acid
• IUPAC Traditional name: bromo(chloro)(^1^3C)acetic acid
• Synonyms: Bromochloroacetic acid-1-13C; 溴氯代乙酸-1-13C

Database IDs

• CAS Number: 1173018-43-3
• MDL Number: MFCD04118302
• PubChem SID: 162229431
• PubChem CID: 71309117

CALCULATED PROPERTIES

• Acid pKa: 1.9731022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4705062
• LogD (pH = 7.4): -2.798328
• Log P: 0.7863405
• Molar Refractivity: 25.4361 cm^3
• Polarizability: 10.1686945 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27.5 °C(lit.)
• Boiling Point: 210-212 °C(lit.)
• Density: 1.996 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 174.38 by atom % calculation
• Linear Formula: BrClCH13CO2H

DETAILS

Sigma Aldrich - 617504

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.