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| CAS No.: | 84100-84-5 |
|---|---|
| Name: | 2,3,3-trimethyl-3H-indole-5-carboxylic acid |
| Article Data: | 60 |
| Molecular Structure: | |
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| Formula: | C12H13NO2 |
| Molecular Weight: | 203.241 |
| Synonyms: | 2,3,3-Trimethyl-5-carboxyindolenine;2,3,3-Trimethyl-3H-indole-5-carboxylic acid; |
| EINECS: | 282-162-4 |
| Density: | 1.19 g/cm3 |
| Melting Point: | 208-210℃ |
| Boiling Point: | 350.2 °C at 760 mmHg |
| Flash Point: | 165.6 °C |
| Solubility: | 442mg/L at 20℃ |
| PSA: | 49.66000 |
| LogP: | 2.20400 |
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- Total:9 Page 1 of 1 1
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Specification
The 3-Methylanisole, with the CAS registry number 84100-84-5, is also known as 2,3,3-Trimethyl-3H-indole-5-carboxylic acid. It belongs to the product category of Piperazine Derivates. Its EINECS registry number is 282-162-4. This chemical's molecular formula is C12H13NO2 and molecular weight is 203.23712. What's more, its IUPAC name is 2,3,3-Trimethylindole-5-carboxylic acid.
Physical properties about 3-Methylanisole are: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.51; (4)ACD/LogD (pH 7.4): -1.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.61; (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: 38.66 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 57.48 cm3; (15)Molar Volume: 170.7 cm3; (16)Surface Tension: 40.7 dyne/cm; (17)Density: 1.19 g/cm3; (18)Flash Point: 165.6 °C; (19)Enthalpy of Vaporization: 62.76 kJ/mol; (20)Boiling Point: 350.2 °C at 760 mmHg; (21)Vapour Pressure: 1.67E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c2cc1c(\N=C(/C1(C)C)C)cc2
(2) InChI: InChI=1/C12H13NO2/c1-7-12(2,3)9-6-8(11(14)15)4-5-10(9)13-7/h4-6H,1-3H3,(H,14,15)
(3) InChIKey: QUDAPQXQGBIUAR-UHFFFAOYAG