Basic information
- Name:
3H-Pyrazol-3-one,2-(3-chlorophenyl)-2,4-dihydro-5-methyl-
- Superlist Name:
- 1-(3-Chlorophenyl)-3-methyl-2-pyrazolin-5-one
- CAS No.:
90-31-3
- Molecular Structure:
- Formula:
- C10H9ClN2O
- Molecular Weight:
- 208.64
- Synonyms:
- 2-Pyrazolin-5-one,1-(m-chlorophenyl)-3-methyl- (8CI);1-(3-Chlorophenyl)-3-methyl-2-pyrazolin-5-one;1-(3-Chlorophenyl)-3-methyl-4,5-dihydropyrazole-5-one;1-(3-Chlorophenyl)-3-methyl-5-pyrazolone;1-(3'-Chlorophenyl)-3-methyl-2-pyrazolin-5-one;1-(m-Chlorophenyl)-3-methyl-5-pyrazolone;2-(3-Chlorophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one;3-Methyl-1-(3'-chlorophenyl)-2-pyrazolin-5-one;NSC 166399;
- EINECS:
- 201-984-6
- Density:
- 1.32 g/cm3
- Melting Point:
- 128-131 °C(lit.)
- Boiling Point:
- 382.9 °C at 760 mmHg
- Flash Point:
- 185.4 °C
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36 Details
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Specification
The 3H-Pyrazol-3-one,2-(3-chlorophenyl)-2,4-dihydro-5-methyl- is an organic compound with the formula C10H9ClN2O. The systematic name of this chemical is 2-(3-chlorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one. With the CAS registry number 90-31-3 and EINECS 201-984-6, it is also named as 2-Pyrazolin-5-one, 1-(m-chlorophenyl)-3-methyl- (8CI). The product's categories are Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Pyrazoles. This chemical is stable under normal temperature and pressure. Additionally, it should be stored in the cool and well-ventilated place.
The other characteristics of 3H-Pyrazol-3-one,2-(3-chlorophenyl)-2,4-dihydro-5-methyl- can be summarized as: (1)ACD/LogP: 1.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.03; (4)ACD/LogD (pH 7.4): 1.03; (5)ACD/BCF (pH 5.5): 3.58; (6)ACD/BCF (pH 7.4): 3.58; (7)ACD/KOC (pH 5.5): 86.66; (8)ACD/KOC (pH 7.4): 86.67; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.67 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 55.8 cm3; (15)Molar Volume: 157.7 cm3; (16)Polarizability: 22.12×10-24 cm3; (17)Surface Tension: 46.4 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 185.4 °C; (20)Enthalpy of Vaporization: 63.14 kJ/mol; (21)Boiling Point: 382.9 °C at 760 mmHg; (22)Vapour Pressure: 4.57E-06 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc1cccc(c1)N2/N=C(\CC2=O)C
2. InChI:InChI=1/C10H9ClN2O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3
3. InChIKey:RIOMUJXIGYZENC-UHFFFAOYAU
