| Specification: |
This chemical is called 7-Bromo-4-oxo-4H-chromene-3-carbaldehyde, and it can also be named as 4H-1-benzopyran-3-carboxaldehyde, 7-bromo-4-oxo-. With the molecular formula of C10H5BrO3, its molecular weight is 253.05. In addition, its CAS registry number is 69155-80-2.
Other characteristics of the 7-Bromo-4-oxo-4H-chromene-3-carbaldehyde can be summarised as followings: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.77; (4)ACD/LogD (pH 7.4): 1.77; (5)ACD/BCF (pH 5.5): 13.04; (6)ACD/BCF (pH 7.4): 13.04; (7)ACD/KOC (pH 5.5): 218.78; (8)ACD/KOC (pH 7.4): 218.78; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.713; (14)Molar Refractivity: 54.06 cm3; (15)Molar Volume: 137.8 cm3; (16)Polarizability: 21.43×10-24cm3; (17)Surface Tension: 72.2 dyne/cm; (18)Density: 1.835 g/cm3; (19)Flash Point: 175 °C; (20)Enthalpy of Vaporization: 61.21 kJ/mol; (21)Boiling Point: 365.7 °C at 760 mmHg; (22)Vapour Pressure: 1.54E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(cc1Br)occ(c2=O)C=O
(2)InChI: InChI=1/C10H5BrO3/c11-7-1-2-8-9(3-7)14-5-6(4-12)10(8)13/h1-5H
(3)InChIKey: RHZCLJVPYDQHRZ-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C10H5BrO3/c11-7-1-2-8-9(3-7)14-5-6(4-12)10(8)13/h1-5H
(5)Std. InChIKey: RHZCLJVPYDQHRZ-UHFFFAOYSA-N
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