ethan(2H)oic acid

• ChemBase ID: 145497
• Molecular Formular: C2H4O2
• Molecular Mass: 60.05196
• Monoisotopic Mass: 60.02112937
• SMILES: OC(=O)C
• 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: ethan(^2H)oic acid
• IUPAC Traditional name: ethan(^2H)oic acid
• Synonyms: Monodeuteroacetic acid; Acetic (acid-d); mono-Deuteroacetic acid; Acetic acid-d; 单含氘乙酸; 氘代乙酸; 乙酸-D1

Database IDs

• CAS Number: 758-12-3
• EC Number: 212-059-1
• MDL Number: MFCD00051050
• Beilstein Number: 1739249
• PubChem SID: 162239702; 24849163
• PubChem CID: 2723902

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: 5.255282 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 104 °F; 40 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2789
• German water hazard class: 3
• 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
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2789 8/PG 2

Product Information

• Isotopic Purity: 98 atom % D; 99 atom % D
• Linear Formula: CH3COOD

DETAILS

Sigma Aldrich - 151777

Packaging
50, 250 g in glass bottle