ChemSpider 2D Image | Nitrocaphane | C14H19Cl2N3O4

Nitrocaphane

  • Molecular FormulaC14H19Cl2N3O4
  • Average mass364.224 Da
  • Monoisotopic mass363.075256 Da
  • ChemSpider ID23332831
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-{[Bis(2-chlorethyl)amino]methyl}-5-nitro-L-phenylalanin [German] [ACD/IUPAC Name]
2-{[Bis(2-chloroethyl)amino]methyl}-5-nitro-L-phenylalanine [ACD/IUPAC Name]
2-{[Bis(2-chloroéthyl)amino]méthyl}-5-nitro-L-phénylalanine [French] [ACD/IUPAC Name]
54940-95-3 [RN]
L-Phenylalanine, 2-[[bis(2-chloroethyl)amino]methyl]-5-nitro- [ACD/Index Name]
Nitrocaphane
(2S)-2-AMINO-3-(2-{[BIS(2-CHLOROETHYL)AMINO]METHYL}-5-NITROPHENYL)PROPANOIC ACID
(S)-2-Amino-3-(2-((bis(2-chloroethyl)amino)methyl)-5-nitrophenyl)propanoic acid
[54940-95-3] [RN]
MFCD01706737 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 475.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 241.2±28.7 °C
Index of Refraction: 1.595
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): -1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 261.6±3.0 cm3

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