(1-13C)prop-2-enoic acid

• ChemBase ID: 151396
• Molecular Formular: C3H4O2
• Molecular Mass: 73.05531484
• Monoisotopic Mass: 73.02448421
• SMILES: C=C[13C](=O)O
• Canonical SMILES: O[13C](=O)C=C
• InChI: InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/i3+1
• InChIKey: NIXOWILDQLNWCW-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)prop-2-enoic acid
• IUPAC Traditional name: (1-^1^3C)prop-2-enoic acid
• Synonyms: Acrylic acid-1-13C; 丙烯酸-1-13C

Database IDs

• CAS Number: 95387-98-7
• MDL Number: MFCD00143548
• PubChem SID: 162245550; 24872314
• PubChem CID: 12999056

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: 6.5794563 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.)
• Density: 1.065 g/mL at 25 °C
• Refractive Index: n20/D 1.4202(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 2218
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-20/21/22-35-50
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS02; GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H314-H332-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2218 8/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Impurities: ≤5% water
• Contains: hydroquinone as stabilizer
• Mol. Weight: mol wt 73.05 by atom % calculation
• Linear Formula: H2C=CH13CO2H

DETAILS

Sigma Aldrich - 487899

Packaging
250 mg 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.