3-phenyl(1,2,3-13C3)propanoic acid

• ChemBase ID: 134605
• Molecular Formular: C9H10O2
• Molecular Mass: 153.15246451
• Monoisotopic Mass: 153.07814407
• SMILES: c1ccc(cc1)[13CH2][13CH2][13C](=O)O
• Canonical SMILES: O[13C](=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+1,9+1
• InChIKey: XMIIGOLPHOKFCH-BTEJHIBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl(1,2,3-^1^3C₃)propanoic acid
• IUPAC Traditional name: 3-phenyl(1,2,3-^1^3C₃)propanoic acid
• Synonyms: 3-Phenylpropionic acid-1,2,3-13C3; Hydrocinnamic acid-1,2,3-13C3; 3-苯基丙酸-1,2,3-13C3; 氢化肉桂酸-1,2,3-13C3

Database IDs

• MDL Number: MFCD08702803
• PubChem SID: 162228881
• PubChem CID: 71308833

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.)
• Density: 1.092 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 153.13 by atom % calculation
• Linear Formula: C6H513CH213CH213COOH

DETAILS

Sigma Aldrich - 589675

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.