CAS No.337536-15-9,4-bromoisoindolin-1-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	337536-15-9
Name:	4-bromoisoindolin-1-one
Article Data:	4

Formula:	C₈H₆BrNO
Molecular Weight:	212.046
Synonyms:	4-Bromo-2,3-dihydro-1H-isoindole-1-one;4-Bromo-2,3-dihydroisoindol-1-one;
Density:	1.666 g/cm³
Boiling Point:	448.937 °C at 760 mmHg
Flash Point:	225.309 °C
PSA:	29.10000
LogP:	2.02130

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Specification

The systematic name of 4-Bromoisoindolin-1-one is 4-Bromo-2,3-dihydro-1H-isoindol-1-one. With the CAS registry number 337536-15-9, it is also named as 1H-Isoindol-1-one,4-bromo-2,3-dihydro-. In addition, its molecular formula is C₈H₆BrNO and its molecular weight is 212.04.

The other characteristics of 4-Bromoisoindolin-1-one can be summarized as: (1)ACD/LogP: 1.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 6; (6)ACD/BCF (pH 7.4): 6; (7)ACD/KOC (pH 5.5): 123; (8)ACD/KOC (pH 7.4): 123; (9)H bond acceptors: 2; (10)H bond donors: 1; (11)Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.1 Å²; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 44.984 cm³; (15)Molar Volume: 127.24 cm³; (16)Polarizability: 17.833×10^-24cm³; (17)Surface Tension: 49.168 dyne/cm; (18)Density: 1.666 g/cm³; (19)Flash Point: 225.309 °C; (20)Enthalpy of Vaporization: 70.754 kJ/mol; (21)Boiling Point: 448.937 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C2NCc1c2cccc1Br
(2)InChI:InChI=1/C8H6BrNO/c9-7-3-1-2-5-6(7)4-10-8(5)11/h1-3H,4H2,(H,10,11)
(3)InChIKey:TYRICULVJRGSTL-UHFFFAOYAR
(4)Std. InChI:InChI=1S/C8H6BrNO/c9-7-3-1-2-5-6(7)4-10-8(5)11/h1-3H,4H2,(H,10,11)
(5)Std. InChIKey:TYRICULVJRGSTL-UHFFFAOYSA-N