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| CAS No.: | 192189-10-9 |
|---|---|
| Name: | 3-IODO-5-METHOXYINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C14H16INO3 |
| Molecular Weight: | 373.19 |
| Synonyms: | 3-Iodo-5-methoxyindole-1-carboxylic acid tert-butyl ester; |
| Density: | 1.54 g/cm3 |
| Boiling Point: | 423.312 °C at 760 mmHg |
| Flash Point: | 209.812 °C |
| Risk Codes: | Harmful:; ">  Harmful:; |
| PSA: | 40.46000 |
| LogP: | 4.03770 |
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Specification
The 1H-Indole-1-carboxylicacid, 3-iodo-5-methoxy-, 1,1-dimethylethyl ester, with the CAS registry number 192189-10-9, is also known as 3-Iodo-5-methoxyindole-1-carboxylic acid tert-butyl ester. It belongs to the product category of API Intermediates. This chemical's molecular formula is C14H16INO3 and molecular weight is 373.18621. Its IUPAC name is called tert-butyl 3-iodo-5-methoxyindole-1-carboxylate.
Physical properties of 1H-Indole-1-carboxylicacid, 3-iodo-5-methoxy-, 1,1-dimethylethyl ester: (1)ACD/LogP: 5.76; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 2661; (6)ACD/BCF (pH 7.4): 2661; (7)ACD/KOC (pH 5.5): 9846; (8)ACD/KOC (pH 7.4): 9846; (9)#H bond acceptors: 4; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.594; (12)Molar Refractivity: 81.998 cm3; (13)Molar Volume: 241.562 cm3; (14)Surface Tension: 40.923 dyne/cm; (15)Density: 1.545 g/cm3; (16)Flash Point: 209.812 °C; (17)Enthalpy of Vaporization: 67.762 kJ/mol; (18)Boiling Point: 423.312 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)N1C=C(C2=C1C=CC(=C2)OC)I
(2)InChI: InChI=1S/C14H16INO3/c1-14(2,3)19-13(17)16-8-11(15)10-7-9(18-4)5-6-12(10)16/h5-8H,1-4H3
(3)InChIKey: RWYNBDBUFOORRC-UHFFFAOYSA-N