CAS No.129541-42-0,5-BROMO-4-CHLORO-3-INDOLYL CAPRYLATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	129541-42-0
Name:	5-BROMO-4-CHLORO-3-INDOLYL CAPRYLATE

Formula:	C₁₆H₁₉BrClNO₂
Molecular Weight:	372.68
Synonyms:	5-Bromo-4-chloro-3-indolyl octanoate;
Density:	1.397 g/cm³
Melting Point:	55-59oC
Boiling Point:	482.6 °C at 760 mmHg
Flash Point:	245.7 °C
Appearance:	white to off-white crystalline
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
PSA:	42.09000
LogP:	5.84970

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Specification

The Octanoic acid,5-bromo-4-chloro-1H-indol-3-yl ester, with the CAS registry number of 129541-42-0, is also known as 5-Bromo-4-chloro-3-indolyl octanoate. Its molecular formula is C₁₆H₁₉BrClNO₂ and molecular weight is 372.68. What's more, its systematic name is 5-Bromo-4-chloro-1H-indol-3-yl octanoate.

Physical properties about the Octanoic acid,5-bromo-4-chloro-1H-indol-3-yl ester are: (1)ACD/LogP: 6.56; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 8; (6)Polar Surface Area: 31.23 Å²; (7)Index of Refraction: 1.592; (8)Molar Refractivity: 90.25 cm³; (9)Molar Volume: 266.6 cm³; (10)Surface Tension: 46.7 dyne/cm; (11)Density: 1.397 g/cm³; (12)Flash Point: 245.7 °C; (13)Enthalpy of Vaporization: 74.76 kJ/mol; (14)Boiling Point: 482.6 °C at 760 mmHg; (15)Vapour Pressure: 1.8E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1ccc2c(c1Cl)c(OC(=O)CCCCCCC)cn2
(2) InChI: InChI=1/C16H19BrClNO2/c1-2-3-4-5-6-7-14(20)21-13-10-19-12-9-8-11(17)16(18)15(12)13/h8-10,19H,2-7H2,1H3
(3) InChIKey: QTWMXGHFXBQNEJ-UHFFFAOYAD