2-phenyl(1-13C)acetic acid

• ChemBase ID: 138763
• Molecular Formular: C8H8O2
• Molecular Mass: 137.14057484
• Monoisotopic Mass: 137.05578433
• SMILES: c1ccc(cc1)C[13C](=O)O
• Canonical SMILES: O[13C](=O)Cc1ccccc1
• InChI: InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/i8+1
• InChIKey: WLJVXDMOQOGPHL-VJJZLTLGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57825-33-9
• MDL Number: MFCD00037651
• PubChem SID: 24857549; 162233014
• PubChem CID: 12198003

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: C6H5CH213CO2H

DETAILS

Sigma Aldrich - 291951

Packaging
250 mg 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.