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 Information about 1-(2,4,6-Trichlorophenyl)-3-amino-pyrazolin-5-one (CAS NO.27241-31-2):
Hazard Codes: Xi
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
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