ChemSpider 2D Image | 5-[3-(Benzylamino)phenyl]-4-bromo-3-(carboxymethoxy)-2-thiophenecarboxylic acid | C20H16BrNO5S

5-[3-(Benzylamino)phenyl]-4-bromo-3-(carboxymethoxy)-2-thiophenecarboxylic acid

  • Molecular FormulaC20H16BrNO5S
  • Average mass462.314 Da
  • Monoisotopic mass460.993256 Da
  • ChemSpider ID22376415

More details:






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

2-Thiophenecarboxylic acid, 4-bromo-3-(carboxymethoxy)-5-[3-[(phenylmethyl)amino]phenyl]- [ACD/Index Name]
5-[3-(Benzylamino)phenyl]-4-brom-3-(carboxymethoxy)-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
5-[3-(Benzylamino)phenyl]-4-bromo-3-(carboxymethoxy)-2-thiophenecarboxylic acid [ACD/IUPAC Name]
5-[3-(benzylamino)phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
Acide 5-[3-(benzylamino)phényl]-4-bromo-3-(carboxyméthoxy)-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
5-(3-benzylaminophenyl)-4-bromo-3-carboxymethoxythiophene-2-carboxylic acid
910
CHEMBL243731

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 652.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 348.4±31.5 °C
Index of Refraction: 1.695
Molar Refractivity: 110.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 67.4±3.0 dyne/cm
Molar Volume: 288.2±3.0 cm3

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