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53667-19-9

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Basic Information
CAS No.: 53667-19-9
Name: 2-Benzyl-2,3-Dihydroisoquinolin-4(1H)-One
Article Data: 1
Molecular Structure:
Molecular Structure of 53667-19-9 (2-Benzyl-2,3-Dihydroisoquinolin-4(1H)-One)
Formula: C16H15NO
Molecular Weight: 237.301
Synonyms: MD-0132;2-Benzyl-2,3-dihydroisoquinolin-4(1H)-one;2-Benzyl-1,2,3-trihydroisoquinolin-4-one;
Density: 1.174 g/cm3
Melting Point: 50 °C
Boiling Point: 366.549 °C at 760 mmHg
Flash Point: 138.472 °C
Appearance: Off-white crystal
PSA: 20.31000
LogP: 2.82300
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Specification

The 4(1H)-Isoquinolinone, 2,3-dihydro-2-(phenylmethyl)-, with the CAS registry number 53667-19-9, is also known as 2-Benzyl-1,2,3-trihydroisoquinolin-4-one. This chemical's molecular formula is C16H15NO and molecular weight is 237.3. What's more, its systematic name is 2-benzyl-2,3-dihydroisoquinolin-4(1H)-one.

Physical properties of 4(1H)-Isoquinolinone, 2,3-dihydro-2-(phenylmethyl)- are: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 41; (6)ACD/BCF (pH 7.4): 74; (7)ACD/KOC (pH 5.5): 418; (8)ACD/KOC (pH 7.4): 752; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 71.291 cm3; (15)Molar Volume: 202.124 cm3; (16)Polarizability: 28.262×10-24cm3; (17)Surface Tension: 50.172 dyne/cm; (18)Density: 1.174 g/cm3; (19)Flash Point: 138.472 °C; (20)Enthalpy of Vaporization: 61.298 kJ/mol; (21)Boiling Point: 366.549 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1CN(Cc2ccccc12)Cc3ccccc3
(2)InChI: InChI=1S/C16H15NO/c18-16-12-17(10-13-6-2-1-3-7-13)11-14-8-4-5-9-15(14)16/h1-9H,10-12H2
(3)InChIKey: XMROQWKQZGYVRT-UHFFFAOYSA-N