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Name |
1H-Indole-1-carboxylicacid, 3-iodo-, 1,1-dimethylethyl ester |
EINECS | N/A |
CAS No. | 192189-07-4 | Density | 1.561 g/cm3 |
PSA | 31.23000 | LogP | 4.02910 |
Solubility | Insoluble in water. | Melting Point |
36-40℃ |
Formula | C13H14INO2 | Boiling Point | 388.372 °C at 760 mmHg |
Molecular Weight | 343.164 | Flash Point | 188.681 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1-tert-Butoxycarbonyl-3-iodo-1H-indole; |
Article Data | 26 |
The 1H-Indole-1-carboxylicacid, 3-iodo-, 1, 1-dimethylethyl ester, with the CAS registry number 192189-07-4, is also known as 1-(tert-Butoxycarbonyl)-3-iodo-1H-indole. This chemical's molecular formula is C13H14INO2 and molecular weight is 343.16. What's more, its systematic name is tert-Butyl 3-iodo-1H-indole-1-carboxylate. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be kept away from contact with oxidant and light.
Physical properties about 1H-Indole-1-carboxylicacid, 3-iodo-, 1, 1-dimethylethyl ester are: (1)ACD/LogP: 5.77; (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): 3086; (6)ACD/BCF (pH 7.4): 3086; (7)ACD/KOC (pH 5.5): 10947; (8)ACD/KOC (pH 7.4): 10947; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 76.185 cm3; (15)Molar Volume: 219.825 cm3; (16)Polarizability: 30.202×10-24 cm3; (17)Surface Tension: 42.329 dyne/cm; (18)Density: 1.561 g/cm3; (19)Flash Point: 188.681 °C; (20)Enthalpy of Vaporization: 63.757 kJ/mol; (21)Boiling Point: 388.372 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)n2c1ccccc1c(I)c2
(2) InChI: InChI=1/C13H14INO2/c1-13(2,3)17-12(16)15-8-10(14)9-6-4-5-7-11(9)15/h4-8H,1-3H3
(3) InChIKey: LOFWPZQNSUAMCV-UHFFFAOYAJ