CAS No.4497-58-9,1,2,3,4-Tetrahydro-2,2,4-trimethylquinoline Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4497-58-9
Name:	1,2,3,4-Tetrahydro-2,2,4-trimethylquinoline
Article Data:	16

Formula:	C₁₂H₁₇N
Molecular Weight:	175.274
Synonyms:	1,2,3,4-Tetrahydro-2,2,4-trimethylquinoline;2,2,4-Trimethyl-1,2,3,4-tetrahydroquinoline;
EINECS:	224-791-9
Density:	0.919g/cm³
Boiling Point:	248.1°Cat760mmHg
Flash Point:	101.3°C
PSA:	12.03000
LogP:	3.52230

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Specification

The 1,2,3,4-Tetrahydro-2,2,4-trimethylquinoline with cas registry number of 4497-58-9, has the systematic name of 2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline. And its IUPAC name is 2,2,4-trimethyl-3,4-dihydro-1H-quinoline. Besides this, it is also named quinoline, 1,2,3,4-tetrahydro-2,2,4-trimethyl-.

Physical properties about this chemical are: (1)ACD/LogP: 3.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.62; (4)ACD/LogD (pH 7.4): 3.81; (5)ACD/BCF (pH 5.5): 299.48; (6)ACD/BCF (pH 7.4): 463.81; (7)ACD/KOC (pH 5.5): 1816.9; (8)ACD/KOC (pH 7.4): 2813.86; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 3.24 Å²; (13)Index of Refraction: 1.497; (14)Molar Refractivity: 55.8 cm³; (15)Molar Volume: 190.7 cm³; (16)Polarizability: 22.12×10^-24cm³; (17)Surface Tension: 30.6 dyne/cm; (18)Enthalpy of Vaporization: 48.53 kJ/mol; (19)Vapour Pressure: 0.0247 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc2c(c1)C(CC(N2)(C)C)C;
(2)InChI: InChI=1/C12H17N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-7,9,13H,8H2,1-3H3;
(3)InChIKey: KSNRDYQOHXQKAB-UHFFFAOYAH;
(4)Std. InChI: InChI=1S/C12H17N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-7,9,13H,8H2,1-3H3;
(5)Std. InChIKey: KSNRDYQOHXQKAB-UHFFFAOYSA-N