2-iodo(1-13C)acetic acid

• ChemBase ID: 139767
• Molecular Formular: C2H3IO2
• Molecular Mass: 186.94114484
• Monoisotopic Mass: 186.92113217
• SMILES: C([13C](=O)O)I
• Canonical SMILES: O[13C](=O)CI
• InChI: InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)/i2+1
• InChIKey: JDNTWHVOXJZDSN-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo(1-^1^3C)acetic acid
• IUPAC Traditional name: iodo(^1^3C)acetic acid
• Synonyms: Iodoacetic acid-1-13C; 碘乙酸-1-13C

Database IDs

• CAS Number: 286367-80-4
• MDL Number: MFCD00083993
• PubChem SID: 162234015
• PubChem CID: 71310324

CALCULATED PROPERTIES

• Acid pKa: 3.0473845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6969876
• LogD (pH = 7.4): -2.7464745
• Log P: 0.7222152
• Molar Refractivity: 25.7275 cm^3
• Polarizability: 10.510372 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 1
• Risk Statements: 25-35
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310
• RID/ADR: UN 2923 8/PG 1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 186.93 by atom % calculation
• Linear Formula: ICH213CO2H

DETAILS

Sigma Aldrich - 604119

Packaging
500 mg in ampule
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.