(2H3)prop-2-en(2H)oic acid

• ChemBase ID: 139025
• Molecular Formular: C3H4O2
• Molecular Mass: 72.06266
• Monoisotopic Mass: 72.02112937
• SMILES: C=CC(=O)O
• Canonical SMILES: OC(=O)C=C
• InChI: InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
• InChIKey: NIXOWILDQLNWCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)prop-2-en(^2H)oic acid
• IUPAC Traditional name: (^2H₃)prop-2-en(^2H)oic acid
• Synonyms: Acrylic acid-d4; 丙烯酸-d4

Database IDs

• CAS Number: 285138-82-1
• MDL Number: MFCD00190376
• PubChem SID: 162233276; 24869163
• PubChem CID: 12999058

CALCULATED PROPERTIES

• Acid pKa: 4.7158084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31655344
• LogD (pH = 7.4): -2.0941725
• Log P: 0.5329473
• Molar Refractivity: 17.2914 cm^3
• Polarizability: 6.8145385 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 13 °C(lit.)
• Boiling Point: 139 °C(lit.)
• Flash Point: 114.8 °F; 46 °C
• Density: 1.108 g/mL at 25 °C
• Refractive Index: n20/D 1.418(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 2218
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-20/21/22-35-40-43-50-68
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H314-H317-H331-H335-H341-H351-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2218 8/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Impurities: ≤5% D2O
• Contains: hydroquinone as stabilizer
• Mol. Weight: mol wt 76.01 by atom % calculation
• Linear Formula: D2C=CDCO2D

DETAILS

Sigma Aldrich - 456349

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.