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| CAS No.: | 174539-67-4 |
|---|---|
| Name: | 1-Boc-2,3-dihydro-7-indolecarbaldehyde |
| Molecular Structure: | |
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| Formula: | C14H17NO3 |
| Molecular Weight: | 247.294 |
| Synonyms: | tert-Butyl 7-formyl-1-indolinecarboxylate; |
| Density: | 1.186 g/cm3 |
| Melting Point: | 86-90 °C |
| Boiling Point: | 364.4 °C at 760 mmHg |
| Flash Point: | 174.2 °C |
| Hazard Symbols: |
 T
|
| Risk Codes: | 25 |
| Safety: | 45 |
| PSA: | 46.61000 |
| LogP: | 2.86170 |
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Specification
The 1-Boc-2,3-dihydro-7-indolecarbaldehyde, with the CAS registry number 174539-67-4, is also known as tert-Butyl 7-formyl-2,3-dihydro-1H-indole-1-carboxylate. This chemical's molecular formula is C14H17NO3 and molecular weight is 247.29. What's more, its IUPAC name is called tert-Butyl 7-formyl-2,3-dihydroindole-1-carboxylate.
Physical properties about 1-Boc-2,3-dihydro-7-indolecarbaldehyde are: (1)ACD/LogP: 2.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.99; (4)ACD/LogD (pH 7.4): 2.99; (5)ACD/BCF (pH 5.5): 109.35; (6)ACD/BCF (pH 7.4): 109.35; (7)ACD/KOC (pH 5.5): 1002.29; (8)ACD/KOC (pH 7.4): 1002.29; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 68.94 cm3; (15)Molar Volume: 208.4 cm3; (16)Surface Tension: 47.8 dyne/cm; (17)Density: 1.186 g/cm3; (18)Flash Point: 174.2 °C; (19)Enthalpy of Vaporization: 61.06 kJ/mol; (20)Boiling Point: 364.4 °C at 760 mmHg; (21)Vapour Pressure: 1.69E-05 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical is toxic if swallowed and at low levels cause damage to health. In case of accident or if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)N2c1c(cccc1CC2)C=O
(2) InChI: InChI=1/C14H17NO3/c1-14(2,3)18-13(17)15-8-7-10-5-4-6-11(9-16)12(10)15/h4-6,9H,7-8H2,1-3H3
(3) InChIKey: KUYIMEZLCAWOMI-UHFFFAOYAH