(2H3)acetic acid

• ChemBase ID: 145183
• Molecular Formular: C2H4O2
• Molecular Mass: 60.05196
• Monoisotopic Mass: 60.02112937
• SMILES: CC(=O)O
• Canonical SMILES: CC(=O)O
• InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
• InChIKey: QTBSBXVTEAMEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)acetic acid
• IUPAC Traditional name: (^2H₃)acetic acid
• Synonyms: Acetic acid-2,2,2-d3; 乙酸-2,2,2-d3

Database IDs

• CAS Number: 1112-02-3
• MDL Number: MFCD00190375
• PubChem SID: 24872311; 162239393
• PubChem CID: 136860

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 12.6437 cm^3
• Polarizability: 5.030792 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16.2 °C(lit.)
• Boiling Point: 117-118 °C(lit.)
• Flash Point: 104 °F; 40 °C
• Density: 1.101 g/mL at 25 °C
• Refractive Index: n20/D 1.369(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2789
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-35
• Safety Statements: 23-26-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2789 8/PG 2

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 63.04 by atom % calculation
• Linear Formula: CD3CO2H

DETAILS

Sigma Aldrich - 487856

Packaging
5 g 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.