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1776-09-6

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Basic Information
CAS No.: 1776-09-6
Name: 3-broMo-2,3-dihydrochroMen-4-one
Article Data: 22
Molecular Structure:
Molecular Structure of 1776-09-6 (3-broMo-2,3-dihydrochroMen-4-one)
Formula: C9H7BrO2
Molecular Weight: 227.057
Synonyms: 3-Bromo-2,3-dihydrochromen-4-one;
Density: 1.643 g/cm3
Boiling Point: 319.598 °C at 760 mmHg
Flash Point: 147.088 °C
PSA: 26.30000
LogP: 2.02520
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Specification

The 4H-1-Benzopyran-4-one, 3-bromo-2,3-dihydro-, with the CAS registry number of 1776-09-6, is also known as 3-Bromo-2,3-dihydrochromen-4-one. Its molecular formula is C9H7BrO2 and molecular weight is 227.0547. What's more, its systematic name is 3-Bromo-2,3-dihydro-4H-chromen-4-one.

Physical properties about the 4H-1-Benzopyran-4-one, 3-bromo-2,3-dihydro- are: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 43; (6)ACD/BCF (pH 7.4): 43; (7)ACD/KOC (pH 5.5): 511; (8)ACD/KOC (pH 7.4): 511; (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: 1.611; (14)Molar Refractivity: 47.949 cm3; (15)Molar Volume: 138.164 cm3; (16)Surface Tension: 50.791 dyne/cm; (17)Density: 1.643 g/cm3; (18)Flash Point: 147.088 °C; (19)Enthalpy of Vaporization: 56.12 kJ/mol; (20)Boiling Point: 319.598 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1c2ccccc2OCC1Br
(2) InChI: InChI=1/C9H7BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-4,7H,5H2
(3) InChIKey: FTRRZJIVFMSIJJ-UHFFFAOYAZ