2-iodo(2-13C)acetic acid

• ChemBase ID: 135198
• Molecular Formular: C2H3IO2
• Molecular Mass: 186.94114484
• Monoisotopic Mass: 186.92113217
• SMILES: [13CH2](C(=O)O)I
• Canonical SMILES: OC(=O)[13CH2]I
• InChI: InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)/i1+1
• InChIKey: JDNTWHVOXJZDSN-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55757-50-1
• MDL Number: MFCD00083994
• PubChem SID: 162229473
• PubChem CID: 71309145

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
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 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: I13CH2CO2H

DETAILS

Sigma Aldrich - 604100

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.