Name: 1-Boc-5-chloro-1H-indole-2-boronic acid
SKU: 475102-12-6

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Basic Information

Molecular Structure:
CAS No.:	475102-12-6
Name:	1-Boc-5-chloro-1H-indole-2-boronic acid
Article Data:	3

Formula:	C₁₃H₁₅BClNO₄
Molecular Weight:	295.53
Synonyms:	[1-(tert-Butoxycarbonyl)-5-chloro-1H-indol-2-yl]boronic acid;
Density:	1.27 g/cm³
Melting Point:	129-133°C
Boiling Point:	471.4 °C at 760 mmHg
Flash Point:	238.9 °C
Hazard Symbols:	Xi
PSA:	71.69000
LogP:	1.75770

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Specification

The 1-Boc-5-chloro-1H-indole-2-boronic acid, with the CAS registry number 475102-12-6, is also known as N-(tert-Butoxycarbonyl)-5-chloro-1H-indole-2-boronic acid. It belongs to the product category of Boronicacid. This chemical's molecular formula is C₁₃H₁₅BClNO₄ and molecular weight is 295.53. What's more, its systematic name is called [1-(tert-Butoxycarbonyl)-5-chloro-1H-indol-2-yl]boronic acid. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about 1-Boc-5-chloro-1H-indole-2-boronic acid are: (1)ACD/LogP: 3.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.83; (4)ACD/LogD (pH 7.4): 3.67; (5)ACD/BCF (pH 5.5): 475.46; (6)ACD/BCF (pH 7.4): 332.59; (7)ACD/KOC (pH 5.5): 2865.5; (8)ACD/KOC (pH 7.4): 2004.47; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 49.69 Å²; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 74.67 cm³; (15)Molar Volume: 231 cm³; (16)Surface Tension: 42.6 dyne/cm; (17)Density: 1.27 g/cm³; (18)Flash Point: 238.9 °C; (19)Enthalpy of Vaporization: 77.34 kJ/mol; (20)Boiling Point: 471.4 °C at 760 mmHg; (21)Vapour Pressure: 1.09E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)n2c1ccc(Cl)cc1cc2B(O)O
(2) InChI: InChI=1/C13H15BClNO4/c1-13(2,3)20-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
(3) InChIKey: AHBMFEBTZKYPED-UHFFFAOYAT