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| CAS No.: | 98081-84-6 |
|---|---|
| Name: | 6-Chloro-1H-indole-2-carboxylic acid methyl ester |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C10H8ClNO2 |
| Molecular Weight: | 209.63 |
| Synonyms: | Ethyl 6-chloro-1H-indole-2-carboxylate;Methyl 6-chloro-1H-indole-2-carboxylate; |
| Density: | 1.382 g/cm3 |
| Boiling Point: | 365.5 °C at 760 mmHg |
| Flash Point: | 174.8 °C |
| PSA: | 42.09000 |
| LogP: | 2.60790 |
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Specification
The 6-Chloro-1H-indole-2-carboxylic acid methyl ester is an organic compound with the formula C10H8ClNO2. The systematic name of this chemical is methyl 6-chloro-1H-indole-2-carboxylate. With the CAS registry number 98081-84-6, it is also named as 1H-indole-2-carboxylic acid, 6-chloro-, methyl ester. The product's category is Pharmacetical.
The other characteristics of 6-Chloro-1H-indole-2-carboxylic acid methyl ester can be summarized as: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.17; (4)ACD/LogD (pH 7.4): 3.17; (5)ACD/BCF (pH 5.5): 149.81; (6)ACD/BCF (pH 7.4): 149.81; (7)ACD/KOC (pH 5.5): 1255.61; (8)ACD/KOC (pH 7.4): 1255.61; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.647; (14)Molar Refractivity: 55.19 cm3; (15)Molar Volume: 151.7 cm3; (16)Polarizability: 21.88×10-24 cm3; (17)Surface Tension: 54 dyne/cm; (18)Density: 1.381 g/cm3; (19)Flash Point: 174.8 °C ; (20)Enthalpy of Vaporization: 61.18 kJ/mol; (21)Boiling Point: 365.5 °C at 760 mmHg; (22)Vapour Pressure: 1.56E-05 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc1ccc2c(c1)nc(c2)C(=O)OC
2. InChI:InChI=1/C10H8ClNO2/c1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9/h2-5,12H,1H3
3. InChIKey:HHDCCGVOJXWGEU-UHFFFAOYAD
4. Std. InChI:InChI=1S/C10H8ClNO2/c1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9/h2-5,12H,1H3
5. Std. InChIKey:HHDCCGVOJXWGEU-UHFFFAOYSA-N