CAS No.6266-66-6,2-INDOL-3-YL-4-OXO-4-PHENYLBUTANOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6266-66-6
Name:	2-INDOL-3-YL-4-OXO-4-PHENYLBUTANOIC ACID

Formula:	C₁₈H₁₅NO₃
Molecular Weight:	293.322
Synonyms:	NSC36840;
Density:	1.318 g/cm³
Boiling Point:	569 °C at 760 mmHg
Flash Point:	297.9 °C
Hazard Symbols:	Xi
Risk Codes:	25
Safety:	45
PSA:	70.16000
LogP:	3.60910

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Specification

The 1H-Indole-3-aceticacid, α-(2-oxo-2-phenylethyl)-, with the CAS registry number 6266-66-6, is also known as Butanoic acid, 4-oxo-2-(3-indolyl)-4-phenyl-. This chemical's molecular formula is C₁₈H₁₅NO₃ and molecular weight is 293.32. What's more, its IUPAC name is 2-(1H-indol-3-yl)-4-oxo-4-phenylbutanoic acid. When you are using this chemical, please be cautious about it. It may cause inflammation to the skin or other mucous membranes.

Physical properties of 1H-Indole-3-aceticacid, α-(2-oxo-2-phenylethyl)- are: (1)ACD/LogP: 3.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 0.45; (5)ACD/BCF (pH 5.5): 18.96; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 167.28; (8)ACD/KOC (pH 7.4): 2.67; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 48.3 Å²; (13)Index of Refraction: 1.677; (14)Molar Refractivity: 83.87 cm³; (15)Molar Volume: 222.4 cm³; (16)Polarizability: 33.25×10^-24cm³; (17)Surface Tension: 63.4 dyne/cm; (18)Density: 1.318 g/cm³; (19)Flash Point: 297.9 °C; (20)Enthalpy of Vaporization: 89.82 kJ/mol; (21)Boiling Point: 569 °C at 760 mmHg; (22)Vapour Pressure: 8.75E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1)CC(c3c2ccccc2nc3)C(=O)O
(2)Std. InChI: InChI=1S/C18H15NO3/c20-17(12-6-2-1-3-7-12)10-14(18(21)22)15-11-19-16-9-5-4-8-13(15)16/h1-9,11,14,19H,10H2,(H,21,22)
(3)Std. InChIKey: SJVMWLJNHPHNPT-UHFFFAOYSA-N