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455885-78-6

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Basic Information
CAS No.: 455885-78-6
Name: 7-broMo-1,2,3,4-tetrahydro-5H-1,4-Benzodiazepin-5-one
Molecular Structure:
Molecular Structure of 455885-78-6 (7-broMo-1,2,3,4-tetrahydro-5H-1,4-Benzodiazepin-5-one)
Formula: C9H9BrN2O
Molecular Weight: 241.087
Synonyms: RW2675;
Density: 1.519 g/cm3
Boiling Point: 486.511 °C at 760 mmHg
Flash Point: 248.033 °C
PSA: 44.62000
LogP: 1.75280
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Specification

The 7-Bromo-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one, with the CAS registry number 455885-78-6, is also known as 5H-1,4-Benzodiazepin-5-one, 7-bromo-1,2,3,4-tetrahydro-. This chemical's molecular formula is C9H9BrN2O and molecular weight is 241.08. What's more, its systematic name is 7-Bromo-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one.

Physical properties of 7-Bromo-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one are: (1)ACD/LogP: 1.275; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.28; (4)ACD/LogD (pH 7.4): 1.28; (5)ACD/BCF (pH 5.5): 5.48; (6)ACD/BCF (pH 7.4): 5.49; (7)ACD/KOC (pH 5.5): 117.64; (8)ACD/KOC (pH 7.4): 117.70; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.13 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 52.944 cm3; (15)Molar Volume: 158.749 cm3; (16)Polarizability: 20.989×10-24cm3; (17)Surface Tension: 42.5 dyne/cm; (18)Density: 1.519 g/cm3; (19)Flash Point: 248.033 °C; (20)Enthalpy of Vaporization: 75.223 kJ/mol; (21)Boiling Point: 486.511 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc2ccc1c(C(=O)NCCN1)c2
(2)Std. InChI: InChI=1S/C9H9BrN2O/c10-6-1-2-8-7(5-6)9(13)12-4-3-11-8/h1-2,5,11H,3-4H2,(H,12,13)
(3)Std. InChIKey: RCJMLFAPJRPGIA-UHFFFAOYSA-N