Basic information
- Name:
Nonanoic acid,5-bromo-4-chloro-1H-indol-3-yl ester
- CAS No.:
133950-77-3
- Molecular Structure:
- Formula:
- C17H21BrClNO2
- Molecular Weight:
- 386.71
- Synonyms:
- 5-Bromo-4-chloro-3-indolyl nonanoate;
- Density:
- 1.365 g/cm3
- Boiling Point:
- 493 °C at 760 mmHg
- Flash Point:
- 252 °C
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Specification
The Nonanoic acid,5-bromo-4-chloro-1H-indol-3-yl ester, with the CAS registry number of 133950-77-3, is also known as 5-Bromo-4-chloro-3-indolyl nonanoate. Its molecular formula is C17H21BrClNO2 and molecular weight is 386.71. What's more, its systematic name is 5-Bromo-4-chloro-1H-indol-3-yl nonanoate.
Physical properties about the Nonanoic acid,5-bromo-4-chloro-1H-indol-3-yl ester are: (1)ACD/LogP: 7.09; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.09; (4)ACD/LogD (pH 7.4): 7.09; (5)ACD/BCF (pH 5.5): 144388.8; (6)ACD/BCF (pH 7.4): 144388.8; (7)ACD/KOC (pH 5.5): 171700.38; (8)ACD/KOC (pH 7.4): 171700.38; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 42.09 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 94.88 cm3; (15)Molar Volume: 283.1 cm3; (16)Surface Tension: 45.8 dyne/cm; (17)Density: 1.365 g/cm3; (18)Flash Point: 252 °C; (19)Enthalpy of Vaporization: 76.01 kJ/mol; (20)Boiling Point: 493 °C at 760 mmHg; (21)Vapour Pressure: 7.28E-10 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CCCCCCCCC(=O)Oc2cnc1ccc(Br)c(Cl)c12
(2) InChI: InChI=1/C17H21BrClNO2/c1-2-3-4-5-6-7-8-15(21)22-14-11-20-13-10-9-12(18)17(19)16(13)14/h9-11,20H,2-8H2,1H3
(3) InChIKey: WLSCZNTXZOTUFQ-UHFFFAOYAN