2-phenyl(1,2-13C2)acetic acid

• ChemBase ID: 145882
• Molecular Formular: C8H8O2
• Molecular Mass: 138.13322968
• Monoisotopic Mass: 138.05913917
• SMILES: c1ccc(cc1)[13CH2][13C](=O)O
• Canonical SMILES: O[13C](=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+1,8+1
• InChIKey: WLJVXDMOQOGPHL-ANVYNZRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl(1,2-^1^3C₂)acetic acid
• IUPAC Traditional name: phenyl(^1^3C₂)acetic acid
• Synonyms: Phenylacetic acid-α,β-13C2; Phenylacetic acid-1,2-13C2; 苯乙酸-α,β-13C2; 苯乙酸-1,2-13C2

Database IDs

• CAS Number: 68661-16-5
• MDL Number: MFCD00064235
• PubChem SID: 24857683; 162240082
• PubChem CID: 12198010

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.)
• Mass Shift: M+2

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 138.12 by atom % calculation
• Linear Formula: C6H513CH213CO2H

DETAILS

Sigma Aldrich - 293857

Packaging
1 g in glass bottle
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.