CAS No.100821-48-5,1H-Indole-3-carboxylic acid, 6-Methyl-, ethyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	100821-48-5
Name:	1H-Indole-3-carboxylic acid, 6-Methyl-, ethyl ester

Formula:	C₁₂H₁₃NO₂
Molecular Weight:	203.24
Synonyms:	Ethyl 6-methylindole-3-carboxylate;
Density:	1.177 g/cm³
Boiling Point:	349.6 °C at 760 mmHg
Flash Point:	165.2 °C
PSA:	42.09000
LogP:	2.65300

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Specification

The Ethyl 6-methyl-1H-indole-3-carboxylate, with the CAS registry number 100821-48-5, is also known as Ethyl 6-methylindole-3-carboxylate. This chemical's molecular formula is C₁₂H₁₃NO₂ and molecular weight is 203.24. What's more, its systematic name is 1H-Indole-3-carboxylic acid, 6-methyl-, ethyl ester.

Physical properties about Ethyl 6-methyl-1H-indole-3-carboxylate are: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.53; (4)ACD/LogD (pH 7.4): 3.53; (5)ACD/BCF (pH 5.5): 284.42; (6)ACD/BCF (pH 7.4): 284.42; (7)ACD/KOC (pH 5.5): 1986.8; (8)ACD/KOC (pH 7.4): 1986.8; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.09 Å²; (13)Index of Refraction: 1.609; (14)Molar Refractivity: 59.75 cm³; (15)Molar Volume: 172.5 cm³; (16)Polarizability: 23.69×10^-24 cm³; (17)Surface Tension: 47.5 dyne/cm; (18)Density: 1.177 g/cm³; (19)Flash Point: 165.2 °C; (20)Enthalpy of Vaporization: 59.41 kJ/mol; (21)Boiling Point: 349.6 °C at 760 mmHg; (22)Vapour Pressure: 4.64E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=O)c1c[nH]c2c1ccc(c2)C
(2) InChI: InChI=1/C12H13NO2/c1-3-15-12(14)10-7-13-11-6-8(2)4-5-9(10)11/h4-7,13H,3H2,1-2H3
(3) InChIKey: JHKVKHVMRYKOBW-UHFFFAOYAK