ChemSpider 2D Image | 2-({2-[(3-bromophenyl)amino]-2-oxoethyl}thio)propanoic acid | C11H12BrNO3S

2-({2-[(3-bromophenyl)amino]-2-oxoethyl}thio)propanoic acid

  • Molecular FormulaC11H12BrNO3S
  • Average mass318.187 Da
  • Monoisotopic mass316.972107 Da
  • ChemSpider ID22107684

More details:

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

1016786-75-6 [RN]
2-({[(3-bromophenyl)carbamoyl]methyl}sulfanyl)propanoic acid
2-({2-[(3-Bromophenyl)amino]-2-oxoethyl}sulfanyl)propanoic acid [ACD/IUPAC Name]
2-({2-[(3-bromophenyl)amino]-2-oxoethyl}thio)propanoic acid
2-({2-[(3-Bromphenyl)amino]-2-oxoethyl}sulfanyl)propansäure [German] [ACD/IUPAC Name]
Acide 2-({2-[(3-bromophényl)amino]-2-oxoéthyl}sulfanyl)propanoïque [French] [ACD/IUPAC Name]
MFCD09946366 [MDL number]
Propanoic acid, 2-[[2-[(3-bromophenyl)amino]-2-oxoethyl]thio]- [ACD/Index Name]
2-((2-[(3-BROMOPHENYL)AMINO]-2-OXOETHYL)THIO)PROPANOIC ACID

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

Density: 1.6±0.1 g/cm3
Boiling Point: 512.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 263.6±28.7 °C
Index of Refraction: 1.647
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.01
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 197.2±3.0 cm3

Click to predict properties on the Chemicalize site


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