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27241-31-2

Basic Information
CAS No.: 27241-31-2
Name: 1-(2,4,6-Trichlorophenyl)-3-amino-pyrazolin-5-one
Article Data: 2
Molecular Structure:
Molecular Structure of 27241-31-2 (1-(2,4,6-Trichlorophenyl)-3-amino-pyrazolin-5-one)
Formula: C9H6Cl3N3O
Molecular Weight: 278.525
Synonyms: 1-(2,4,6-Trichlorophenyl)-3-amino-5-pyrazolone;1-(2,4,6-Trichlorophenyl)-3-anilinopyrazolone;NSC 113482;2-Pyrazolin-5-one,3-amino-1-(2,4,6-trichlorophenyl)- (6CI,8CI);
EINECS: 248-358-9
Density: 1.763 g/cm3
Melting Point: 218 °C (dec.)(lit.)
Boiling Point: 411.505 °C at 760 mmHg
Flash Point: 202.671 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 58.69000
LogP: 2.85660
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    3-Amino-1-(2,4,6-trichlorophenyl)-2-pyrazolin-5-one

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Chemistry

IUPAC Name: 5-Amino-2-(2,4,6-trichlorophenyl)-1H-pyrazol-3-one
Synonyms of 1-(2,4,6-Trichlorophenyl)-3-amino-pyrazolin-5-one (CAS NO.27241-31-2): 2-Pyrazolin-5-one, 3-amino-1-(2,4,6-trichlorophenyl)- ; 3-Amino-1-(2,4,6-trichlorophenyl)-2-pyrazolin-5-one ; 3-Amino-1-(2,4,6-trichlorophenyl)-5-pyrazolone ; 3H-Pyrazol-3-one, 5-amino-2,4-dihydro-2-(2,4,6-trichlorophenyl)-
CAS NO: 27241-31-2
Molecular Formula: C9H6Cl3N3O
Molecular Weight: 278.52
Molecular Structure:
EINECS: 248-358-9
H bond acceptors: 4
H bond donors: 2
Freely Rotating Bonds: 1
Polar Surface Area: 35.91 Å2
Index of Refraction: 1.721
Molar Refractivity: 62.49 cm3
Molar Volume: 158 cm3
Surface Tension: 63.2 dyne/cm
Density: 1.76 g/cm3
Flash Point: 202.7 °C
Enthalpy of Vaporization: 66.4 kJ/mol
Boiling Point: 411.5 °C at 760 mmHg
Vapour Pressure: 5.56E-07 mmHg at 25°C 
Melting point: 218°C (dec.) 
SMILES: Clc1c(c(Cl)cc(Cl)c1)N2/N=C(/N)CC2=O
InChI: InChI=1/C9H6Cl3N3O/c10-4-1-5(11)9(6(12)2-4)15-8(16)3-7(13)14-15/h1-2H,3H2,(H2,13,14)
InChIKey: FOGGKKWSFIESMZ-UHFFFAOYAQ
Std. InChI: InChI=1S/C9H6Cl3N3O/c10-4-1-5(11)9(6(12)2-4)15-8(16)3-7(13)14-15/h1-2H,3H2,(H2,13,14)
Std. InChIKey: FOGGKKWSFIESMZ-UHFFFAOYSA-N

Safety Profile

Safety Information about 1-(2,4,6-Trichlorophenyl)-3-amino-pyrazolin-5-one (CAS NO.27241-31-2):
Hazard Codes: IrritantXi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36: Wear suitable protective clothing.
WGK Germany: 3