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6729-30-2

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Basic Information
CAS No.: 6729-30-2
Name: 6-bromo-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one
Molecular Structure:
Molecular Structure of 6729-30-2 (6-bromo-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one)
Formula: C10H10BrNO
Molecular Weight: 240.10
Synonyms: 6-bromo-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one;
Density: 1.475 g/cm3
Melting Point: 382.2 °C at 760 mmHg
Boiling Point: 185 °C
PSA: 32.59000
LogP: 2.80900
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Specification

The 6-Bromo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one, with the cas registry number 6729-30-2, has the systematic name of 6-bromo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one. And the molecular formula of the chemical is C10H10BrNO.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.08; (4)ACD/LogD (pH 7.4): 3.08; (5)ACD/BCF (pH 5.5): 129.14; (6)ACD/BCF (pH 7.4): 129.14; (7)ACD/KOC (pH 5.5): 1129; (8)ACD/KOC (pH 7.4): 1129.02; (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: 1.58; (14)Molar Refractivity: 54.2 cm3; (15)Molar Volume: 162.7 cm3; (16)Polarizability: 21.48×10-24cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.475 g/cm3; (19)Flash Point: 185 °C; (20)Enthalpy of Vaporization: 63.06 kJ/mol; (21)Boiling Point: 382.2 °C at 760 mmHg; (22)Vapour Pressure: 4.79E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1cccc2NC(=O)CCCc12
(2)InChI: InChI=1/C10H10BrNO/c11-8-4-2-5-9-7(8)3-1-6-10(13)12-9/h2,4-5H,1,3,6H2,(H,12,13)
(3)InChIKey: VTTMGWBZSGXBTC-UHFFFAOYAB