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891782-60-8

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Basic Information
CAS No.: 891782-60-8
Name: 7-BROMO-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE
Molecular Structure:
Molecular Structure of 891782-60-8 (7-BROMO-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE)
Formula: C9H8BrNO
Molecular Weight: 226.073
Synonyms: 7-Bromo-3,4-dihydroisoquinolin-1(2H)-one;
Density: 1.559 g/cm3
Boiling Point: 438.4 °C at 760 mmHg
Flash Point: 219 °C
Hazard Symbols: Xn
Risk Codes: 22-52
PSA: 29.10000
LogP: 2.06380
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Specification

The 1(2H)-Isoquinolinone,7-bromo-3,4-dihydro-, with its CAS registry number 891782-60-8, is also known as 7-Bromo-3,4-dihydro-1(2H)-isoquinolinone. And this chemical has its molecular formula of C9H8BrNO and molecular weight of 226.07. Besides, it should be kept at room temperature.

Physical properties of 1(2H)-Isoquinolinone,7-bromo-3,4-dihydro-: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 1.81; (5)#H bond acceptors: 2; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 29.1 Å2; (9)Index of Refraction: 1.599; (10)Molar Refractivity: 49.59 cm3; (11)Molar Volume: 144.9 cm3; (12)Polarizability: 19.66×10-24cm3; (13)Surface Tension: 45.7 dyne/cm; (14)Density: 1.559 g/cm3; (15)Flash Point: 219 °C; (16)Enthalpy of Vaporization: 69.52 kJ/mol; (17)Boiling Point: 438.4 °C at 760 mmHg; (18)Vapour Pressure: 6.9E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:c1cc2c(cc1Br)C(=O)NCC2
(2)Std. InChI:InChI=1S/C9H8BrNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)
(3)Std. InChIKey:DRDDOAWCDDBYHZ-UHFFFAOYSA-N