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CAS No.: | 107650-22-6 |
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Name: | 6-BROMO-4-INDOLECARBOXYLIC ACID METHYL ESTER |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C10H8BrNO2 |
Molecular Weight: | 254.083 |
Synonyms: | Methyl6-bromoindole-4-carboxylate; |
Density: | 1.629 g/cm3 |
Boiling Point: | 382.6 °C at 760 mmHg |
Flash Point: | 185.2 °C |
PSA: | 42.09000 |
LogP: | 2.71700 |
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This chemical is called 6-Bromo-4-Indolecarboxylic Acid Methyl Ester, and its systematic name is methyl 6-bromo-1H-indole-4-carboxylate. With the molecular formula of C10H8BrNO2, its molecular weight is 254.08. The CAS registry number of this chemical is 107650-22-6. Additionally, its product category is Pharmacetical.
Other characteristics of the 6-Bromo-4-Indolecarboxylic Acid Methyl Ester can be summarised as followings: (1)ACD/LogP: 2.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.8; (4)ACD/LogD (pH 7.4): 2.8; (5)ACD/BCF (pH 5.5): 79.27; (6)ACD/BCF (pH 7.4): 79.27; (7)ACD/KOC (pH 5.5): 796.15; (8)ACD/KOC (pH 7.4): 796.15; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.09 Å2; (13)Index of Refraction: 1.666; (14)Molar Refractivity: 57.99 cm3; (15)Molar Volume: 155.9 cm3; (16)Polarizability: 22.98×10-24cm3; (17)Surface Tension: 55.7 dyne/cm; (18)Density: 1.629 g/cm3; (19)Flash Point: 185.2 °C; (20)Enthalpy of Vaporization: 63.1 kJ/mol; (21)Boiling Point: 382.6 °C at 760 mmHg; (22)Vapour Pressure: 4.68E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure: Product Categories:
1.SMILES: COC(=O)c1cc(Br)cc2nccc12
2.InChI: InChI=1/C10H8BrNO2/c1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9/h2-5,12H,1H3
3.InChIKey: KPFSQBKJYHWFME-UHFFFAOYAN