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133950-70-6

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Basic Information
CAS No.: 133950-70-6
Name: 5-BROMO-3-INDOXYL NONANOATE
Molecular Structure:
Molecular Structure of 133950-70-6 (5-BROMO-3-INDOXYL NONANOATE)
Formula: C17H22BrNO2
Molecular Weight: 352.271
Synonyms: RARECHEM AH BS 0021;BLUE-NONANOATE;LAPIS(TM)-NONANOATE;5-BROMO-3-INDOLYL NONANOATE;5-BROMO-3-INDOXYL NONANOATE
Density: 1.298g/cm3
Boiling Point: 464.037 °C at 760 mmHg
Flash Point: 234.442 °C
Appearance: white to off-white crystalline powder
PSA: 42.09000
LogP: 5.58640
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Specification

The Nonanoic acid,5-bromo-1H-indol-3-yl ester, with CAS registry number 133950-70-6, has the systematic name of 5-bromo-1H-indol-3-yl nonanoate. Besides this, it is also called 5-Bromo-3-indoxyl nonanoate. Its molecular weight is 352.28. And the chemical formula of this chemical is C17H22BrNO2.

Physical properties of Nonanoic acid,5-bromo-1H-indol-3-yl ester: (1)ACD/LogP: 5.78; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 42.09 Å2; (7)Index of Refraction: 1.578; (8)Molar Refractivity: 89.99 cm3; (9)Molar Volume: 271.232 cm3; (10)Polarizability: 35.675×10-24cm3; (11)Surface Tension: 44.673 dyne/cm; (12)Density: 1.299 g/cm3; (13)Flash Point: 234.442 °C; (14)Enthalpy of Vaporization: 72.538 kJ/mol; (15)Boiling Point: 464.037 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc2c(cc1)ncc2OC(=O)CCCCCCCC
(2)InChI: InChI=1/C17H22BrNO2/c1-2-3-4-5-6-7-8-17(20)21-16-12-19-15-10-9-13(18)11-14(15)16/h9-12,19H,2-8H2,1H3
(3)InChIKey: KWRFASVVDCCIEJ-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C17H22BrNO2/c1-2-3-4-5-6-7-8-17(20)21-16-12-19-15-10-9-13(18)11-14(15)16/h9-12,19H,2-8H2,1H3
(5)Std. InChIKey: KWRFASVVDCCIEJ-UHFFFAOYSA-N