2-phenyl(2-13C)acetic acid

• ChemBase ID: 137337
• Molecular Formular: C8H8O2
• Molecular Mass: 137.14057484
• Monoisotopic Mass: 137.05578433
• SMILES: c1ccc(cc1)[13CH2]C(=O)O
• Canonical SMILES: OC(=O)[13CH2]c1ccccc1
• InChI: InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/i6+1
• InChIKey: WLJVXDMOQOGPHL-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl(2-^1^3C)acetic acid
• IUPAC Traditional name: phenyl(^1^3C)acetic acid
• Synonyms: Phenylacetic acid-α-13C; Phenylacetic acid-2-13C; 苯乙酸-α-13C; 苯乙酸-2-13C

Database IDs

• CAS Number: 68661-15-4
• MDL Number: MFCD00064236
• PubChem SID: 24857682; 162231600
• PubChem CID: 16211873

CALCULATED PROPERTIES

• Acid pKa: 4.5469437
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6132117
• LogD (pH = 7.4): -1.1596477
• Log P: 1.6109941
• Molar Refractivity: 37.3656 cm^3
• Polarizability: 14.518331 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79 °C(lit.)
• Boiling Point: 265 °C(lit.)
• Flash Point: 132 °C; 269.6 °F
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 137.14 by atom % calculation
• Linear Formula: C6H513CH2CO2H

DETAILS

Sigma Aldrich - 293849

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.