CAS No.13218-36-5,5-Cyano-2-methylindole-3-acetic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13218-36-5
Name:	5-Cyano-2-methylindole-3-acetic acid

Formula:	C₁₂H₁₀N₂O₂
Molecular Weight:	214.22
Synonyms:	(5-Cyano-2-methyl-1H-indol-3-yl)acetic acid;5-Cyano-2-methylindole-3-acetic acid;2-(5-cyano-2-methylindol-3-yl)acetic acid;
Density:	1.36 g/cm³
Boiling Point:	497.2 °C at 760 mmHg
Flash Point:	254.5 °C
PSA:	76.88000
LogP:	1.97508

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Specification

The 1H-Indole-3-aceticacid, 5-cyano-2-methyl-, with the CAS registry number 13218-36-5, is also known as (5-Cyano-2-methyl-1H-indol-3-yl)acetic acid. This chemical's molecular formula is C₁₂H₁₀N₂O₂ and molecular weight is 214.22. What's more, its systematic name is 2-(5-cyano-2-methyl-1H-indol-3-yl)acetic acid.

Physical properties of 1H-Indole-3-aceticacid, 5-cyano-2-methyl- are: (1)ACD/LogP: 2.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.55 ; (4)#H bond acceptors: 4; (5)#H bond donors: 2; (6)#Freely Rotating Bonds: 2; (7)Polar Surface Area: 76.88 Å²; (8)Index of Refraction: 1.665; (9)Molar Refractivity: 58.33 cm³; (10)Molar Volume: 156.9 cm³; (11)Polarizability: 23.12×10^-24cm³; (12)Surface Tension: 72.5 dyne/cm; (13)Density: 1.36 g/cm³; (14)Flash Point: 254.5 °C; (15)nthalpy of Vaporization: 80.58 kJ/mol; (16)Boiling Point: 497.2 °C at 760 mmHg; (17)Vapour Pressure: 1.05E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)Cc1c2cc(ccc2nc1C)C#N
(2)Std. InChI: InChI=1S/C12H10N2O2/c1-7-9(5-12(15)16)10-4-8(6-13)2-3-11(10)14-7/h2-4,14H,5H2,1H3,(H,15,16)
(3)Std. InChIKey: PCXWGSGFUMSJBP-UHFFFAOYSA-N