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29489-04-1

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Basic Information
CAS No.: 29489-04-1
Name: 4-BROMO-1-(TOLUENE-4-SULFONYL)-1,2,3,4-TETRAHYDROBENZO[B]AZEPIN-5-ONE
Article Data: 4
Molecular Structure:
Molecular Structure of 29489-04-1 (4-BROMO-1-(TOLUENE-4-SULFONYL)-1,2,3,4-TETRAHYDROBENZO[B]AZEPIN-5-ONE)
Formula: C17H16BrNO3S
Molecular Weight: 394.289
Synonyms: 5H-1-Benzazepin-5-one,4-bromo-1,2,3,4-tetrahydro-1-(p-tolylsulfonyl)- (7CI,8CI);NSC 140796;
Density: 1.519 g/cm3
Melting Point: 128-130 °C
Boiling Point: 524.1 °C at 760 mmHg
Flash Point: 270.8 °C
PSA: 57.37000
LogP: 5.17060
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Specification

The 5H-1-Benzazepin-5-one,4-bromo-1,2,3,4-tetrahydro-1-[(4-methylphenyl)sulfonyl]-, with the CAS registry number 29489-04-1, is also known as NSC140796. This chemical's molecular formula is C17H16BrNO3S and molecular weight is 394.28284. Its IUPAC name is called 4-bromo-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-one.

Physical properties of 5H-1-Benzazepin-5-one,4-bromo-1,2,3,4-tetrahydro-1-[(4-methylphenyl)sulfonyl]-: (1)ACD/LogP: 2.98; (2)#H bond acceptors: 4; (3)#Freely Rotating Bonds: 2; (4)Index of Refraction: 1.636; (5)Molar Refractivity: 93.08 cm3; (6)Molar Volume: 259.4 cm3; (7)Surface Tension: 55 dyne/cm; (8)Density: 1.519 g/cm3; (9)Flash Point: 270.8 °C; (10)Enthalpy of Vaporization: 79.8 kJ/mol; (11)Boiling Point: 524.1 °C at 760 mmHg; (12)Vapour Pressure: 4.43E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CCC(C(=O)C3=CC=CC=C32)Br
(2)InChI: InChI=1S/C17H16BrNO3S/c1-12-6-8-13(9-7-12)23(21,22)19-11-10-15(18)17(20)14-4-2-3-5-16(14)19/h2-9,15H,10-11H2,1H3
(3)InChIKey: ROMIWXZYHPTADM-UHFFFAOYSA-N