trichloro(2-13C)acetic acid

• ChemBase ID: 135841
• Molecular Formular: C2HCl3O2
• Molecular Mass: 164.37979484
• Monoisotopic Mass: 162.90756715
• SMILES: C(=O)([13C](Cl)(Cl)Cl)O
• Canonical SMILES: OC(=O)[13C](Cl)(Cl)Cl
• InChI: InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/i2+1
• InChIKey: YNJBWRMUSHSURL-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloro(2-^1^3C)acetic acid
• IUPAC Traditional name: trichloro(^1^3C)acetic acid
• Synonyms: Trichloroacetic-2-13C acid; 三氯乙酸-2-13C

Database IDs

• CAS Number: 32479-99-5
• MDL Number: MFCD00145443
• PubChem SID: 162230112
• PubChem CID: 71309434

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.)
• Density: 1.630 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 1839
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 35-50/53
• Safety Statements: 26-36/37/39-45-60-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H400
• GHS Precautionary statements: P273-P280-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 1839 8/PG 2

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 164.37 by atom % calculation
• Linear Formula: Cl313CCO2H

DETAILS

Sigma Aldrich - 604135

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.