ChemSpider 2D Image | 3-{(1S)-1-[4-(2-Chloroethyl)phenyl]butyl}-4-hydroxy-2H-chromen-2-one | C21H21ClO3

3-{(1S)-1-[4-(2-Chloroethyl)phenyl]butyl}-4-hydroxy-2H-chromen-2-one

  • Molecular FormulaC21H21ClO3
  • Average mass356.843 Da
  • Monoisotopic mass356.117920 Da
  • ChemSpider ID34992294

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2H-1-Benzopyran-2-one, 3-[(1S)-1-[4-(2-chloroethyl)phenyl]butyl]-4-hydroxy- [ACD/Index Name]
3-{(1S)-1-[4-(2-Chlorethyl)phenyl]butyl}-4-hydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-{(1S)-1-[4-(2-Chloroethyl)phenyl]butyl}-4-hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
3-{(1S)-1-[4-(2-Chloroéthyl)phényl]butyl}-4-hydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
252-748-4 [EINECS]
35838-63-2 [RN]
clocoumarol [INN]
UNII-M9K14Z7S3L

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

O066XAW014 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 539.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 279.8±30.1 °C
Index of Refraction: 1.616
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 740.80
ACD/KOC (pH 5.5): 1995.95
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 12.78
ACD/KOC (pH 7.4): 34.43
Polar Surface Area: 47 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 282.8±3.0 cm3

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