1H-Indole-1-carboxylicacid, 3-iodo-, 1,1-dimethylethyl ester supplier

Name
1-(TERT-BUTOXYCARBONYL)-3-IODO-1H-INDOLE
EINECS
CAS No. 192189-07-4
Article Data26
CAS DataBase
Density 1.561 g/cm³
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
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-tert-Butoxycarbonyl-3-iodo-1H-indole;
PSA 31.23000
LogP 4.02910

1H-Indole-1-carboxylicacid, 3-iodo-, 1,1-dimethylethyl ester Specification

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

Product Name

1-(TERT-BUTOXYCARBONYL)-3-IODO-1H-INDOLE

1H-Indole-1-carboxylicacid, 3-iodo-, 1,1-dimethylethyl ester Specification

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