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590417-56-4

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Basic Information
CAS No.: 590417-56-4
Name: B-(1-methyl-1H-indol-4-yl)-Boronic acid
Article Data: 2
Molecular Structure:
Molecular Structure of 590417-56-4 (B-(1-methyl-1H-indol-4-yl)-Boronic acid)
Formula: C9H10BNO2
Molecular Weight: 174.9922
Synonyms: 1-Methyl-1H-indole-5-boronic acid;1-Methyl- 5-indolylboronic acid;
Density: 1.16 g/cm3
Boiling Point: 402.6 °C at 760 mmHg
Flash Point: 1.16 g/cm3
PSA: 45.39000
LogP: -0.14190
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Specification

The Boronic acid, (1-methyl-1H-indol-4-yl)-, with the CAS registry number 590417-56-4, is also known as 1-Methyl-1H-indole-5-boronic acid. This chemical's molecular formula is C9H10BNO2 and molecular weight is 174.9922. What's more, its systematic name is (1-Methyl-1H-indol-5-yl)boronic acid.

Physical properties about Boronic acid, (1-methyl-1H-indol-4-yl)- are: (1)ACD/LogP: 1.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.91; (4)ACD/LogD (pH 7.4): 1.9; (5)ACD/BCF (pH 5.5): 16.68; (6)ACD/BCF (pH 7.4): 16.27; (7)ACD/KOC (pH 5.5): 260.87; (8)ACD/KOC (pH 7.4): 254.46; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 23.39 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 49.23 cm3; (15)Molar Volume: 149.8 cm3; (16) Polarizability: 19.51×10-24 cm3; (17)Surface Tension: 42.5 dyne/cm; (18)Density: 1.16 g/cm3; (19)Flash Point: 197.3 °C; (20)Enthalpy of Vaporization: 68.94 kJ/mol; (21)Boiling Point: 402.6 °C at 760 mmHg; (22)Vapour Pressure: 3.33E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OB(O)c1cc2c(cc1)n(cc2)C
(2) InChI: InChI=1/C9H10BNO2/c1-11-5-4-7-6-8(10(12)13)2-3-9(7)11/h2-6,12-13H,1H3
(3) InChIKey: SYWDZJWBRYIJJB-UHFFFAOYAX