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CAS No.: | 209920-43-4 |
---|---|
Name: | 6-METHYLINDOLE-3-CARBOXYLIC ACID |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C10H9NO2 |
Molecular Weight: | 175.187 |
Synonyms: | 6-Methylindole-3-carboxylic acid; |
Density: | 1.34 g/cm3 |
Boiling Point: | 411.5 °C at 760 mmHg |
Flash Point: | 202.7 °C |
PSA: | 53.09000 |
LogP: | 2.17450 |
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The 6-Methyl-1H-indole-3-carboxylic acid, with the CAS registry number 209920-43-4, is also known as 6-Methylindole-3-carboxylic acid. This chemical's molecular formula is C10H9NO2 and molecular weight is 175.18. What's more, its IUPAC name is 6-methyl-1H-indole-3-carboxylic acid.
Physical properties of 6-Methyl-1H-indole-3-carboxylic acid are: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.03; (4)ACD/BCF (pH 5.5): 1.64; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 19.65; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 53.09 Å2; (12)Index of Refraction: 1.696; (13)Molar Refractivity: 50.28 cm3; (14)Molar Volume: 130.6 cm3; (15)Polarizability: 19.93×10-24cm3; (16)Surface Tension: 64.6 dyne/cm; (17)Density: 1.34 g/cm3; (18)Flash Point: 202.7 °C; (19)Enthalpy of Vaporization: 70.01 kJ/mol; (20)Boiling Point: 411.5 °C at 760 mmHg; (21)Vapour Pressure: 1.65E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c2cnc1cc(C)ccc12
(2)Std. InChI: InChI=1S/C10H9NO2/c1-6-2-3-7-8(10(12)13)5-11-9(7)4-6/h2-5,11H,1H3,(H,12,13)
(3)Std. InChIKey: PHHZCIOPSFQASN-UHFFFAOYSA-N