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| CAS No.: | 20357-15-7 |
|---|---|
| Name: | 1,2-DIMETHYLINDOLE-3-CARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C11H11NO2 |
| Molecular Weight: | 189.21 |
| Synonyms: | Indole-3-carboxylicacid, 1,2-dimethyl- (8CI);1,2-Dimethyl-1H-indole-3-carboxylic acid;1,2-Dimethylindole-3-carboxylic acid; |
| Density: | 1.21 g/cm3 |
| Melting Point: | 200-202 |
| Boiling Point: | 393.1 °C at 760 mmHg |
| Flash Point: | 191.5 °C |
| Hazard Symbols: | Xi |
| PSA: | 42.23000 |
| LogP: | 2.18490 |
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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