ChemSpider 2D Image | (2R)-3-{4-[(1S)-1-Carboxyethyl]phenyl}-2-methylpropanoic acid | C13H16O4

(2R)-3-{4-[(1S)-1-Carboxyethyl]phenyl}-2-methylpropanoic acid

  • Molecular FormulaC13H16O4
  • Average mass236.264 Da
  • Monoisotopic mass236.104858 Da
  • ChemSpider ID34996063

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R)-3-{4-[(1S)-1-Carboxyethyl]phenyl}-2-methylpropanoic acid [ACD/IUPAC Name]
(2R)-3-{4-[(1S)-1-Carboxyethyl]phenyl}-2-methylpropansäure [German] [ACD/IUPAC Name]
Acide (2R)-3-{4-[(1S)-1-carboxyéthyl]phényl}-2-méthylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-[(1S)-1-carboxyethyl]-α-methyl-, (αR)- [ACD/Index Name]
15935-54-3 [RN]
CARBOXYIBUPROFEN
UNII-2RI5XR466K

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 416.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 219.7±19.7 °C
Index of Refraction: 1.552
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.21
ACD/LogD (pH 7.4): -2.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 195.0±3.0 cm3

Click to predict properties on the Chemicalize site


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