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CAS No.: | 100939-91-1 |
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Name: | 1-(3-METHYL-BENZOYL)-PIPERAZINE |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C12H16N2O |
Molecular Weight: | 204.272 |
Synonyms: | Piperazine,1-(3-methylbenzoyl)- (9CI);1-(3-Methylbenzoyl)piperazine;1-[(3-Methylphenyl)carbonyl]piperazine;(3-Methylphenyl)-piperazin-1-ylmethanone; |
Density: | 1.093 g/cm3 |
Melting Point: | 74-76 °C |
Boiling Point: | 370.5 °C at 760 mmHg |
Flash Point: | 177.9 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22-36 |
Safety: | 26 |
PSA: | 32.34000 |
LogP: | 1.30710 |
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The CAS registry number of Methanone,(3-methylphenyl)-1-piperazinyl- is 100939-91-1. The IUPAC name is (3-methylphenyl)-piperazin-1-ylmethanone. In addition, the molecular formula is C12H16N2O and the molecular weight is 204.27. It belongs the class of piperazines and should be stored in a cool and dry place.
Physical properties about Methanone,(3-methylphenyl)-1-piperazinyl- are: (1)ACD/LogP: 0.32; (2)ACD/LogD (pH 5.5): -1.51; (3)ACD/LogD (pH 7.4): 0.04; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 18.84; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 23.55 Å2; (12)Index of Refraction: 1.553; (13)Molar Refractivity: 59.83 cm3; (14)Molar Volume: 186.8 cm3; (15)Polarizability: 23.71 ×10-24cm3; (16)Surface Tension: 40.8 dyne/cm; (17)Density: 1.093 g/cm3; (18)Flash Point: 177.9 °C; (19)Enthalpy of Vaporization: 61.75 kJ/mol; (20)Boiling Point: 370.5 °C at 760 mmHg; (21)Vapour Pressure: 1.1E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cccc(c1)C)N2CCNCC2
(2)InChI: InChI=1/C12H16N2O/c1-10-3-2-4-11(9-10)12(15)14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3
(3)InChIKey: YHGUVIUZDTUVKZ-UHFFFAOYAC