CAS No.100939-91-1,1-(3-METHYL-BENZOYL)-PIPERAZINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	100939-91-1
Name:	1-(3-METHYL-BENZOYL)-PIPERAZINE
Article Data:	4

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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Specification

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