-
Name
ANTIPYRINE-D3
- EINECS
- CAS No. 65566-62-3
- Density 1.175 g/cm3
- Solubility
- Melting Point 102-104 °C
- Formula C11H9D3N2O
- Boiling Point 318.999 °C at 760 mmHg
- Molecular Weight 191.24
- Flash Point 114.752 °C
- Transport Information
- Appearance off-white with pink cast
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 2-Trideuteromethyl-3-methyl-1-phenyl-3-pyrazolin-5-one;5-Methyl-1-(2H3)methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one;
- PSA 26.93000
- LogP 1.48440
Antipyrine-d3 Specification
The 3H-Pyrazol-3-one,1,2-dihydro-5-methyl-1-(methyl-d3)-2-phenyl- (9CI), with the CAS registry number 65566-62-3, has the systematic name of 5-methyl-2-phenyl-1-(trideuteriomethyl)pyrazol-3-one. It is off-white with pink cast, and belongs to the following product categories: Intermediates & Fine Chemicals; Isotope Labeled Compounds; Pharmaceuticals. And the molecular formula of this chemical is C11H9D3N2O. In addition, it is often used as analgesic.
The physical properties of 3H-Pyrazol-3-one,1,2-dihydro-5-methyl-1-(methyl-d3)-2-phenyl- (9CI) are as following: (1)ACD/LogP: 0.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.441; (4)ACD/LogD (pH 7.4): 0.441; (5)ACD/BCF (pH 5.5): 1.274; (6)ACD/BCF (pH 7.4): 1.274; (7)ACD/KOC (pH 5.5): 41.384; (8)ACD/KOC (pH 7.4): 41.384; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.55 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 54.559 cm3; (15)Molar Volume: 162.793 cm3; (16)Polarizability: 21.629×10-24cm3; (17)Surface Tension: 42.702 dyne/cm; (18)Density: 1.175 g/cm3; (19)Flash Point: 114.752 °C; (20)Enthalpy of Vaporization: 56.055 kJ/mol; (21)Boiling Point: 318.999 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])([2H])n1c(cc(=O)n1c2ccccc2)C
(2)Std. InChI: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3/i2D3
(3)Std. InChIKey: VEQOALNAAJBPNY-BMSJAHLVSA-N
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