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2H-1-Benzopyran-3(4H)-one,5-bromo- (132873-53-1)

Identification
Name:2H-1-Benzopyran-3(4H)-one,5-bromo-
Synonyms:5-Bromo-3-chromanone;5-bromo-2H-chromen-3(4H)-one;
CAS:132873-53-1
Molecular Formula: C9H7BrO2
Molecular Weight: 227.05468
InChI: InChI=1/C9H7BrO2/c10-8-2-1-3-9-7(8)4-6(11)5-12-9/h1-3H,4-5H2
Molecular Structure: (C9H7BrO2) 5-Bromo-3-chromanone;5-bromo-2H-chromen-3(4H)-one;
Properties
Density:1.621 g/cm3
Refractive index:1.599
Specification:

The 5-Bromo-3-chromanone, with the cas registry number 132873-53-1, has the systematic name of 5-bromo-2H-chromen-3(4H)-one. And the molecular formula of the chemical is C9H7BrO2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 1.96; (5)ACD/BCF (pH 5.5): 18.22; (6)ACD/BCF (pH 7.4): 18.22; (7)ACD/KOC (pH 5.5): 277.97; (8)ACD/KOC (pH 7.4): 277.97; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 47.85 cm3; (15)Molar Volume: 139.9 cm3; (16)Polarizability: 18.97×10-24cm3; (17)Surface Tension: 48.3 dyne/cm; (18)Density: 1.621 g/cm3; (19)Flash Point: 158.8 °C; (20)Enthalpy of Vaporization: 58.24 kJ/mol; (21)Boiling Point: 339 °C at 760 mmHg; (22)Vapour Pressure: 9.48E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1cccc2OCC(=O)Cc12
(2)InChI: InChI=1/C9H7BrO2/c10-8-2-1-3-9-7(8)4-6(11)5-12-9/h1-3H,4-5H2
(3)InChIKey: DQEZEDNXYWWKJS-UHFFFAOYAB

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