-
Name
3-FORMYL-6-METHOXYINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
- EINECS
- CAS No. 847448-73-1
- Article Data6
- CAS DataBase
- Density 1.16 g/cm3
- Solubility
- Melting Point
- Formula C15H17NO4
- Boiling Point 415.487 °C at 760 mmHg
- Molecular Weight 275.304
- Flash Point 205.079 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
-
Hazard Symbols
Xi
- Synonyms tert-Butyl 3-formyl-6-methoxy-1H-indole-1-carboxylate;1-Boc-3-formyl-6-methoxyindole;
- PSA 57.53000
- LogP 3.24560
3-Formyl-6-methoxyindole-1-carboxylic acid tert-butyl ester Specification
The CAS registry number of 1H-Indole-1-carboxylicacid, 3-formyl-6-methoxy-, 1,1-dimethylethyl ester is 847448-73-1. The systematic name is tert-butyl 3-formyl-6-methoxy-1H-indole-1-carboxylate. In addition, the molecular formula is C15H17NO4 and the molecular weight is 275.30. What's more, it is a kind of irritating chemical and belongs to the class of API Intermediates.
Physical properties about 1H-Indole-1-carboxylicacid, 3-formyl-6-methoxy-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 4.01; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 159; (5)ACD/BCF (pH 7.4): 159; (6)ACD/KOC (pH 5.5): 1310; (7)ACD/KOC (pH 7.4): 1310; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 57.53 Å2; (11)Index of Refraction: 1.543; (12)Molar Refractivity: 74.806 cm3; (13)Molar Volume: 237.321 cm3; (14)Polarizability: 29.655 ×10-24cm3; (15)Surface Tension: 38.855 dyne/cm; (16)Density: 1.16 g/cm3; (17)Flash Point: 205.079 °C; (18)Enthalpy of Vaporization: 66.858 kJ/mol; (19)Boiling Point: 415.487 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)n2cc(c1ccc(cc12)OC)C=O
(2)InChI: InChI=1/C15H17NO4/c1-15(2,3)20-14(18)16-8-10(9-17)12-6-5-11(19-4)7-13(12)16/h5-9H,1-4H3
(3)InChIKey: YQGCVAXEDJZWOE-UHFFFAOYAY
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