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1721-93-3

Basic Information
CAS No.: 1721-93-3
Name: 1-Methylisoquinoline
Article Data: 109
Molecular Structure:
Molecular Structure of 1721-93-3 (1-Methylisoquinoline)
Formula: C10H9N
Molecular Weight: 143.188
Synonyms: Isoquinaldine;NSC 101175;
EINECS: 217-017-6
Density: 1.076 g/cm3
Melting Point: 10-12 °C
Boiling Point: 248 °C at 760 mmHg
Flash Point: 106.7 °C
Appearance: white to light-yellow liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 12.89000
LogP: 2.54320
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    1-Methylisoquinoline

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Specification

The Isoquinoline, 1-methyl-, with the CAS registry number 1721-93-3, is also known as Isoquinaldine. It belongs to the product categories of Quinolines, Quinazolines and Derivatives; Isoquinoline Derivertives; Building Blocks; Heterocyclic Building Blocks; Isoquinolines. Its EINECS registry number is 217-017-6. This chemical's molecular formula is C10H9N and molecular weight is 143.1852. What's more, its systematic name and its IUPAC name are the same which is called 1-Methylisoquinoline. It is white to light-yellow liquid.

Physical properties about Isoquinoline, 1-methyl- are: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.66; (4)ACD/LogD (pH 7.4): 2.39; (5)ACD/BCF (pH 5.5): 7.02; (6)ACD/BCF (pH 7.4): 38.12; (7)ACD/KOC (pH 5.5): 85.36; (8)ACD/KOC (pH 7.4): 463.58; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.89 Å2; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 47.01 cm3; (15)Molar Volume: 133 cm3; (16)Surface Tension: 44.1 dyne/cm; (17)Density: 1.076 g/cm3; (18)Flash Point: 106.7 °C; (19)Enthalpy of Vaporization: 46.55 kJ/mol; (20)Boiling Point: 248 °C at 760 mmHg; (21)Vapour Pressure: 0.0392 mmHg at 25 °C; (22)Melting point: 10-12 °C.

Preparation of Isoquinoline, 1-methyl-: this chemical is prepared by reaction of 1-Methyl-3,4-dihydro-isoquinoline with Ph2S2.



The reaction occurs with solvent 1,2,3,4-Tetrahydro-naphthalene at temperature of 200°C heating for 20 hours. The yield is 81%.

Uses of Isoquinoline, 1-methyl-: it is used to produce other chemicals. For example, it is used to produce (Z)-1,2-Dihydro-1-(4'-nitrobenzoylmethylene)isoquinoline.



The reaction occurs with reagent (4-Nitro-phenyl)-oxo-acetonitrile and solvent Xylene heating for 12 hours. The yield is 48%.

When you are dealing with this chemical, you should be very careful. This chemical is irritant and may cause inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing. And if in case of contacting with eyes, you should rise immediately with plenty of water and seek medical advice. 

You can still convert the following datas into molecular structure:
(1) SMILES: n1c(c2c(cc1)cccc2)C
(2) InChI: InChI=1/C10H9N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-7H,1H3
(3) InChIKey: PBYMYAJONQZORL-UHFFFAOYAS