Molecule structure of Benzometan (CAS NO.53-89-4):
IUPAC Name: 4-benzyl-2-(1-methylpiperidin-4-yl)-5-phenyl-1H-pyrazol-3-one
Molecular Weight: 347.4534 g/mol
Molecular Formula: C22H25N3O
Density: 1.176 g/cm3
Boiling Point: 500.5 °C at 760 mmHg
Flash Point: 256.5 °C
Index of Refraction: 1.618
Molar Refractivity: 103.46 cm3
Molar Volume: 295.2 cm3
Polarizability: 41.01×10-24 cm3
Surface Tension: 49.5 dyne/cm
Enthalpy of Vaporization: 76.91 kJ/mol
Vapour Pressure: 3.78E-10 mmHg at 25 °C
XLogP3-AA: 4.1
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Tautomer Count: 3
Exact Mass: 347.199762
MonoIsotopic Mass: 347.199762
Topological Polar Surface Area: 35.6
Heavy Atom Count: 26
Complexity: 524
Canonical SMILES: CN1CCC(CC1)N2C(=O)C(=C(N2)C3=CC=CC=C3)CC4=CC=CC=C4
InChI: InChI=1S/C22H25N3O/c1-24-14-12-19(13-15-24)25-22(26)20(16-17-8-4-2-5-9-17)21(23-25)18-10-6-3-7-11-18/h2-11,19,23H,12-16H2,1H3
InChIKey: KMGARVOVYXNAOF-UHFFFAOYSA-N
EINECS: 200-187-0
1. | orl-rat LD50:2700 mg/kg | BCFAAI Bollettino Chimico Farmaceutico. 102 (1963),602. | ||
2. | ivn-rat LD50:160 mg/kg | BCFAAI Bollettino Chimico Farmaceutico. 102 (1963),602. | ||
3. | orl-mus LD50:1880 mg/kg | BCFAAI Bollettino Chimico Farmaceutico. 102 (1963),602. | ||
4. | scu-mus LD50:615 mg/kg | BCFAAI Bollettino Chimico Farmaceutico. 102 (1963),602. | ||
5. | ivn-mus LD50:160 mg/kg | BCFAAI Bollettino Chimico Farmaceutico. 102 (1963),602. | ||
6. | orl-rbt LD50:1700 mg/kg | BCFAAI Bollettino Chimico Farmaceutico. 102 (1963),602. | ||
7. | ivn-rbt LD50:83 mg/kg | BCFAAI Bollettino Chimico Farmaceutico. 102 (1963),602. |
Poison by intravenous route. Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits toxic fumes of NOx.
Benzometan (CAS NO.53-89-4) is also called 1-(N-Metil-piperidil-4')-3-fenil-4-benzil-pirazolone-5 ; 1-(N-Metil-piperidil-4')-3-fenil-4-benzil-pirazolone-5 [Italian] ; 4-Benzyl-1-(1-methyl-4-piperidyl)-3-phenyl-3-pyrazolin-5-one ; 5-24-04-00398 (Beilstein Handbook Reference) ; BRN 0339239 ; Benzopiperilone ; Benzopiperilone [Italian] ; Benzpiperilona ; Benzpiperilona [INN-Spanish] ; Benzpiperilone ; Benzpiperylon ; Benzpiperylone ; Benzpiperylonum ; Benzpiperylonum [INN-Latin] ; Humedil ; KB 95 ; NSC 73254 ; PPBP ; Reubenil ; Reublonil ; Telon ; UNII-7NHY63BKIV . Benzometan (CAS NO.53-89-4) is moderate toxic. It is flammable. It will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry.
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