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| CAS No.: | 63176-44-3 |
|---|---|
| Name: | 2-METHYL-1H-INDOLE-3-CARBOXYLIC ACID |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C10H9NO2 |
| Molecular Weight: | 175.187 |
| Synonyms: | 2-Methylindole-3-carboxylic acid; |
| Density: | 1.34 g/cm3 |
| Melting Point: | 174 °C (decomp) |
| Boiling Point: | 410 °C at 760 mmHg |
| Flash Point: | 201.8 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/38 |
| Safety: | 26 |
| PSA: | 53.09000 |
| LogP: | 2.17450 |
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- Total:27 Page 1 of 1 1
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Specification
The 1H-Indole-3-carboxylic acid, 2-methyl-, with the CAS registry number 63176-44-3, is also known as 2-Methylindole-3-carboxylic acid. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C10H9NO2 and molecular weight is 175.18. What's more, its systematic name is 2-methyl-1H-indole-3-carboxylic acid. When you are using this chemical, please be cautious about it. It may cause inflammation to the skin or other mucous membranes.
Physical properties of 1H-Indole-3-carboxylic acid, 2-methyl- are: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): -0.58; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.35; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.696; (14)Molar Refractivity: 50.28 cm3; (15)Molar Volume: 130.6 cm3; (16)Polarizability: 19.93×10-24cm3; (17)Surface Tension: 64.6 dyne/cm; (18)Density: 1.34 g/cm3; (19)Flash Point: 201.8 °C; (20)Enthalpy of Vaporization: 69.83 kJ/mol; (21)Boiling Point: 410 °C at 760 mmHg; (22)Vapour Pressure: 1.86E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2c1ccccc1nc2C
(2)Std. InChI: InChI=1S/C10H9NO2/c1-6-9(10(12)13)7-4-2-3-5-8(7)11-6/h2-5,11H,1H3,(H,12,13)
(3)Std. InChIKey: BHFYJMNOBRLYSC-UHFFFAOYSA-N