3-phenyl(2,3-13C2)propanoic acid

• ChemBase ID: 146008
• Molecular Formular: C9H10O2
• Molecular Mass: 152.15980968
• Monoisotopic Mass: 152.07478924
• SMILES: c1ccc(cc1)[13CH2][13CH2]C(=O)O
• Canonical SMILES: OC(=O)[13CH2][13CH2]c1ccccc1
• InChI: InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/i6+1,7+1
• InChIKey: XMIIGOLPHOKFCH-AKZCFXPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl(2,3-^1^3C₂)propanoic acid
• IUPAC Traditional name: 3-phenyl(2,3-^1^3C₂)propanoic acid
• Synonyms: 3-Phenylpropionic acid-2,3-13C2; Hydrocinnamic acid-2,3-13C2; 3-苯基丙酸-2,3-13C2; 氢化肉桂酸-2,3-13C2

Database IDs

• CAS Number: 286367-71-3
• MDL Number: MFCD01075495
• PubChem SID: 24872292; 162240208
• PubChem CID: 16213357

CALCULATED PROPERTIES

• Acid pKa: 4.728925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2172801
• LogD (pH = 7.4): -0.56008494
• Log P: 2.0555627
• Molar Refractivity: 41.9666 cm^3
• Polarizability: 16.359596 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49 °C(lit.)
• Boiling Point: 280 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.085 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 152.15 by atom % calculation
• Linear Formula: C6H513CH213CH2CO2H

DETAILS

Sigma Aldrich - 487651

Packaging
100 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.