trichloro(1-13C)acetic acid

• ChemBase ID: 151342
• Molecular Formular: C2HCl3O2
• Molecular Mass: 164.37979484
• Monoisotopic Mass: 162.90756715
• SMILES: [13C](=O)(C(Cl)(Cl)Cl)O
• Canonical SMILES: O[13C](=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/i1+1
• InChIKey: YNJBWRMUSHSURL-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloro(1-^1^3C)acetic acid
• IUPAC Traditional name: trichloro(^1^3C)acetic acid
• Synonyms: Trichloroacetic acid-1-13C; 三氯乙酸-1-13C

Database IDs

• CAS Number: 173470-69-4
• MDL Number: MFCD01075504
• PubChem SID: 24872835; 162245497
• PubChem CID: 14932067

CALCULATED PROPERTIES

• Acid pKa: 1.7156028
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8084882
• LogD (pH = 7.4): -1.9973965
• Log P: 1.5290427
• Molar Refractivity: 28.1583 cm^3
• Polarizability: 10.98023 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-58 °C(lit.)
• Boiling Point: 196 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.630 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• UN Number: 1839
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310
• RID/ADR: UN 1839 8/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 164.37 by atom % calculation
• Linear Formula: Cl313CCO2H

DETAILS

Sigma Aldrich - 493457

Packaging
1 g in glass bottle
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.