Name: Isoquinoline, 1-(1-methylethyl)-
SKU: 20922-03-6

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Basic Information

Molecular Structure:
CAS No.:	20922-03-6
Name:	Isoquinoline, 1-(1-methylethyl)-
Article Data:	1

Formula:	C₁₂H₁₃N
Molecular Weight:	171.242
Synonyms:	Isoquinoline,1-isopropyl- (8CI);
Density:	1.026 g/cm³
Boiling Point:	272.577 °C at 760 mmHg
Flash Point:	111.308 °C
PSA:	12.89000
LogP:	3.35820

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Specification

The Isoquinoline,1-(1-methylethyl)-, with CAS registry number 20922-03-6, has the systematic name of 1-(1-methylethyl)isoquinoline. Besides this, it is also called Isoquinoline, 1-(1-methylethyl)-. And the chemical formula of this chemical is C₁₂H₁₃N.

Physical properties of Isoquinoline,1-(1-methylethyl)-: (1)ACD/LogP: 3.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.68; (4)ACD/LogD (pH 7.4): 3.28; (5)ACD/BCF (pH 5.5): 46.09; (6)ACD/BCF (pH 7.4): 181.12; (7)ACD/KOC (pH 5.5): 362; (8)ACD/KOC (pH 7.4): 1422.69; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 12.89 Å²; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 56.37 cm³; (15)Molar Volume: 166.8 cm³; (16)Polarizability: 22.34×10^-24cm³; (17)Surface Tension: 40.2 dyne/cm; (18)Density: 1.026 g/cm³; (19)Flash Point: 111.3 °C; (20)Enthalpy of Vaporization: 49.03 kJ/mol; (21)Boiling Point: 272.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0101 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-isoquinolin-1-yl-propan-2-ol. This reaction will need reagent Zn, formic acid. The reaction time is 11 hour(s). The yield is about 39.4%.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)c2nccc1ccccc12
(2)InChI: InChI=1/C12H13N/c1-9(2)12-11-6-4-3-5-10(11)7-8-13-12/h3-9H,1-2H3
(3)InChIKey: FMJXFOQSCMCXGZ-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C12H13N/c1-9(2)12-11-6-4-3-5-10(11)7-8-13-12/h3-9H,1-2H3
(5)Std. InChIKey: FMJXFOQSCMCXGZ-UHFFFAOYSA-N