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939793-19-8

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Basic Information
CAS No.: 939793-19-8
Name: Methyl 3-cyanoindole-4-carboxylate
Molecular Structure:
Molecular Structure of 939793-19-8 (Methyl 3-cyanoindole-4-carboxylate)
Formula: C11H8N2O2
Molecular Weight: 200.19
Synonyms: Methyl 3-cyanoindole-4-carboxylate;Methyl 3-cyano-1H-indole-4-carboxylate;3-Cyano-1H-indole-4-carboxylic acid methyl ester;
Density: 1.33 g/cm3
Boiling Point: 413.5 °C at 760 mmHg
Flash Point: 203.9 °C
PSA: 65.88000
LogP: 1.82618
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Specification

The IUPAC name of Methyl 3-cyanoindole-4-carboxylate is methyl 3-cyano-1H-indole-4-carboxylate. With the CAS registry number 939793-19-8, it is also named as 3-Cyano-1H-indole-4-carboxylic acid methyl ester. The product's categories are Blocks; Carboxes; Indoles Oxindoles. In addition, its molecular formula is C11H8N2O2 and molecular weight is 200.19.

The other characteristics of Methyl 3-cyanoindole-4-carboxylate can be summarized as: (1)ACD/LogP: 2.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.3; (4)ACD/LogD (pH 7.4): 2.3; (5)#H bond acceptors: 4; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 65.88 Å2; (9)Index of Refraction: 1.639; (10)Molar Refractivity: 53.91 cm3; (11)Molar Volume: 149.7 cm3; (12)Polarizability: 21.37×10-24cm3; (13)Surface Tension: 63.7 dyne/cm; (14)Density: 1.33 g/cm3; (15)Flash Point: 203.9 °C; (16)Enthalpy of Vaporization: 66.62 kJ/mol; (17)Boiling Point: 413.5 °C at 760 mmHg; (18)Vapour Pressure: 4.79E-07 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: COC(=O)c1cccc2ncc(C#N)c12
(2)InChI: InChI=1/C11H8N2O2/c1-15-11(14)8-3-2-4-9-10(8)7(5-12)6-13-9/h2-4,6,13H,1H3
(3)InChIKey: NMPYJMZQCATEKY-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C11H8N2O2/c1-15-11(14)8-3-2-4-9-10(8)7(5-12)6-13-9/h2-4,6,13H,1H3
(5)Std. InChIKey: NMPYJMZQCATEKY-UHFFFAOYSA-N