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1099687-03-2

Basic Information
CAS No.: 1099687-03-2
Name: 4-Bromo-2-morpholinobenzoic Acid
Article Data: 2
Molecular Structure:
Molecular Structure of 1099687-03-2 (4-Bromo-2-morpholinobenzoic Acid)
Formula: C11H12BrNO3
Molecular Weight: 286.125
Synonyms: Benzoic acid, 4-bromo-2-(4-morpholinyl)-;
Density: 1.577 g/cm3
Boiling Point: 437.844 °C at 760 mmHg
Flash Point: 218.601 °C
PSA: 49.77000
LogP: 2.04890
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Specification

The 4-Bromo-2-(4-Morpholinyl)Benzoic Acid, with the CAS registry number of 1099687-03-2, is also known as Benzoic acid, 4-bromo-2-(4-morpholinyl)-. Its molecular formula is C11H12BrNO3 and molecular weight is 286.1219. What's more, its systematic name is 4-Bromo-2-morpholino-benzoic acid.

Physical properties about the 4-Bromo-2-(4-Morpholinyl)Benzoic Acid are: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.722; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 49.77 Å2; (11)Index of Refraction: 1.607; (12)Molar Refractivity: 62.683 cm3; (13)Molar Volume: 181.459 cm3; (14)Surface Tension: 54.3 dyne/cm; (15)Density: 1.577 g/cm3; (16)Flash Point: 218.601 °C; (17)Enthalpy of Vaporization: 73.204 kJ/mol; (18)Boiling Point: 437.844 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: c1cc(c(cc1Br)N2CCOCC2)C(=O)O
(2) InChI: InChI=1/C11H12BrNO3/c12-8-1-2-9(11(14)15)10(7-8)13-3-5-16-6-4-13/h1-2,7H,3-6H2,(H,14,15)
(3) InChIKey: FYELNCRQYNFNFO-UHFFFAOYAR