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7742-73-6

Basic Information
CAS No.: 7742-73-6
Name: 1,3-Dichloroisoquinoline
Molecular Structure:
Molecular Structure of 7742-73-6 (1,3-Dichloroisoquinoline)
Formula: C9H5Cl2N
Molecular Weight: 198.05
Synonyms: NSC 170843;
EINECS: 627-814-4
Density: 1.407 g/cm3
Melting Point: 121-122 °C(lit.)
Boiling Point: 328.7 °C at 760 mmHg
Flash Point: 182.6 °C
Solubility:
Appearance: white to brown crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information:
PSA: 12.89000
LogP: 3.54160
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    Name 1,3-Dichloroisoquinoline Molecular Structure Molecular Formula C9H5Cl2N Molecular Weight

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    1,3-dichloroisoquinoline

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  • 1,3-dichloroisoquinoline

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  • Isoquinoline,1,3-dichloro-

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    Isoquinoline,1,3-dichloro-

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  • 1,3-Dichloroisoquinoline

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  • 1,3-Dichloroisoquinoline

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    1,3-Dichloroisoquinoline

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  • 1,3-dichloroisoquinoline

  • Casno:

    7742-73-6

    1,3-dichloroisoquinoline

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Specification

The Isoquinoline,1,3-dichloro- is an organic compound with the formula C9H5Cl2N. The IUPAC name of this chemical is 1,3-dichloroisoquinoline and the CAS registry number is 7742-73-6. In addition, the product's categories are Heterocyclic Series; Quinoline & Isoquinoline; Heterocycle Intermediates; Halogenated Heterocycles; Heterocyclic Building Blocks; Isoquinolines; Isoquinolines Building Blocks. Besides, this chemical is white to brown crystalline powder.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.499; (4)ACD/LogD (pH 7.4): 3.499; (5)ACD/BCF (pH 5.5): 268.453; (6)ACD/BCF (pH 7.4): 268.453; (7)ACD/KOC (pH 5.5): 1906.294; (8)ACD/KOC (pH 7.4): 1906.294; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.661; (13)Molar Refractivity: 51.977 cm3; (14)Molar Volume: 140.674 cm3; (15)Polarizability: 20.605×10-24 cm3; (16)Surface Tension: 51.579 dyne/cm; (17)Enthalpy of Vaporization: 54.841 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C; (19)Exact Mass: 196.979905; (20)MonoIsotopic Mass: 196.979905; (21)Topological Polar Surface Area: 12.9; (22)Heavy Atom Count: 12; (23)Complexity: 163.

Uses of Isoquinoline,1,3-dichloro-: It can react with p-tolyl-boronic acid to get 3-chloro-1-(4-tolyl)isoquinoline. This reaction needs reagent CsF, catalytic agent Pd(PPh3)4 and solvent 1,2-dimethoxy-ethane by heating. The reaction time is 6 hours. The yield is 87%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:c1ccc2c(c1)cc(nc2Cl)Cl
2. InChI:InChI=1/C9H5Cl2N/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5H 
3. InChIKey:BRGZEQXWZWBPJH-UHFFFAOYAU