CAS No.475102-11-5,4-Chloro-N-(Boc)-indole-2-boronic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	475102-11-5
Name:	4-Chloro-N-(Boc)-indole-2-boronic acid
Article Data:	3

Formula:	C₁₃H₁₅BClNO₄
Molecular Weight:	295.53
Synonyms:	1H-Indole-1-carboxylic acid, 2-borono-4-chloro-, 1,1-dimethylethyl ester;
Density:	1.279 g/cm³
Melting Point:	107-110 °C
Boiling Point:	471.366 °C at 760 mmHg
Flash Point:	238.874 °C
Hazard Symbols:	Xi
PSA:	71.69000
LogP:	1.75770

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Specification

The IUPAC name of this chemical is 4-Chloro-N-(Boc)-indole-2-boronic acid. With the CAS registry number 475102-11-5, it is also named as 1H-Indole-1-carboxylicacid, 2-borono-4-chloro-,1-(1,1-dimethylethyl) ester. In addition, the formula is C₁₃H₁₅BClNO₄and the molecular weight is 295.53. It is belongs to the classes of Blocks; Boronic Acids; Indoles Oxindoles. It has irritant and should be kept in a cold place.

Physical properties about 4-Chloro-N-(Boc)-indole-2-boronic acid are: (1)ACD/LogP: 4.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 475; (6)ACD/BCF (pH 7.4): 323; (7)ACD/KOC (pH 5.5): 2864; (8)ACD/KOC (pH 7.4): 1948; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 71.69 Å²; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 74.671 cm³; (15)Molar Volume: 231.07 cm³; (16)Polarizability: 29.602×10^-24cm³; (17)Surface Tension: 42.669 dyne/cm; (18)Density: 1.279 g/cm³; (19)Flash Point: 238.874 °C; (20)Enthalpy of Vaporization: 77.337 kJ/mol; (21)Boiling Point: 471.366 °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)n2c1cccc(Cl)c1cc2B(O)O
(2)InChI: InChI=1/C13H15BClNO4/c1-13(2,3)20-12(17)16-10-6-4-5-9(15)8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
(3)InChIKey: HUWASNXIUPJIJH-UHFFFAOYAE