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1,2-Dimethylindole-3-carboxylic acid

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Name

1,2-Dimethylindole-3-carboxylic acid

EINECS N/A
CAS No. 20357-15-7 Density 1.21 g/cm3
PSA 42.23000 LogP 2.18490
Solubility N/A Melting Point 200-202
Formula C11H11NO2 Boiling Point 393.1 °C at 760 mmHg
Molecular Weight 189.21 Flash Point 191.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 20357-15-7 (1,2-DIMETHYLINDOLE-3-CARBOXYLIC ACID) Hazard Symbols Xi
Synonyms

Indole-3-carboxylicacid, 1,2-dimethyl- (8CI);1,2-Dimethyl-1H-indole-3-carboxylic acid;1,2-Dimethylindole-3-carboxylic acid;

Article Data 9

1,2-Dimethylindole-3-carboxylic acid Specification

The 1,2-Dimethylindole-3-carboxylic acid, with the cas registry number 20357-15-7, has the systematic name of 1,2-dimethyl-1H-indole-3-carboxylic acid. It is a kind of irritant chemical, therefore, you should be cautious while you are dealing with it. The chemical belongs to the category of Indole, and its molecular formula is C11H11NO2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): -0.33; (5)ACD/BCF (pH 5.5): 1.4; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.99; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 53.42 cm3; (15)Molar Volume: 156.2 cm3; (16)Polarizability: 21.18×10-24cm3; (17)Surface Tension: 42.9 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 191.5 °C; (20)Enthalpy of Vaporization: 67.81 kJ/mol; (21)Boiling Point: 393.1 °C at 760 mmHg; (22)Vapour Pressure: 6.95E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c2c1ccccc1n(c2C)C
(2)InChI: InChI=1/C11H11NO2/c1-7-10(11(13)14)8-5-3-4-6-9(8)12(7)2/h3-6H,1-2H3,(H,13,14)
(3)InChIKey: XYRXQPDMBJNYIU-UHFFFAOYAJ

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