2,2-dichloro(2-13C)acetic acid

• ChemBase ID: 137172
• Molecular Formular: C2H2Cl2O2
• Molecular Mass: 129.93473484
• Monoisotopic Mass: 128.9465395
• SMILES: [13CH](C(=O)O)(Cl)Cl
• Canonical SMILES: Cl[13CH](C(=O)O)Cl
• InChI: InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/i1+1
• InChIKey: JXTHNDFMNIQAHM-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro(2-^1^3C)acetic acid
• IUPAC Traditional name: dichloro(^1^3C)acetic acid
• Synonyms: Dichloroacetic acid-2-13C; 二氯乙酸-2-13C

Database IDs

• CAS Number: 286367-78-0
• MDL Number: MFCD00190303
• PubChem SID: 162231437; 24872082
• PubChem CID: 16213288

CALCULATED PROPERTIES

• Acid pKa: 2.2969742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9773304
• LogD (pH = 7.4): -2.4598467
• Log P: 1.0581826
• Molar Refractivity: 22.6195 cm^3
• Polarizability: 8.981123 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 9-11 °C(lit.)
• Boiling Point: 194 °C(lit.)
• Density: 1.575 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 1764
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 35-50
• Safety Statements: 26-45-61
• 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 1764 8/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 129.93 by atom % calculation
• Linear Formula: Cl213CHCO2H

DETAILS

Sigma Aldrich - 485489

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.