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925921-29-5

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Basic Information
CAS No.: 925921-29-5
Name: 5-Tert-butoxycarbonylthiophene-2-boronic acid
Molecular Structure:
Molecular Structure of 925921-29-5 (5-Tert-butoxycarbonylthiophene-2-boronic acid)
Formula: C9H13BO4S
Molecular Weight: 228.077
Synonyms: (5-tert-butoxycarbonyl-2-thienyl)boronic acid;
Density: 1.248 g/cm3
Boiling Point: 391.051 °C at 760 mmHg
Flash Point: 190.301 °C
PSA: 95.00000
LogP: 0.38320
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Specification

The CAS registry number of 5-Tert-butoxycarbonylthiophene-2-boronic acid is 925921-29-5. The IUPAC name is 5-Tert-butoxycarbonylthiophene-2-boronic acid. In addition, the formula is C9H13BO4S and the molecular weight is 228.0731. It should be stored in a cool environment.

Physical properties about 5-Tert-butoxycarbonylthiophene-2-boronic acid are: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.233; (4)ACD/LogD (pH 7.4): 2.116; (5)ACD/BCF (pH 5.5): 29.277; (6)ACD/BCF (pH 7.4): 22.365; (7)ACD/KOC (pH 5.5): 389.821; (8)ACD/KOC (pH 7.4): 297.798; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 95 Å2; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 56.441 cm3; (15)Molar Volume: 182.79 cm3; (16)Polarizability: 22.375 ×10-24cm3; (17)Surface Tension: 46.345 dyne/cm; (18)Density: 1.248 g/cm3; (19)Flash Point: 190.301 °C; (20)Enthalpy of Vaporization: 67.565 kJ/mol; (21)Boiling Point: 391.051 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(s1)C(=O)OC(C)(C)C)(O)O
(2)InChI: InChI=1/C9H13BO4S/c1-9(2,3)14-8(11)6-4-5-7(15-6)10(12)13/h4-5,12-13H,1-3H3
(3)InChIKey: LKQDOTUUIDJQFS-UHFFFAOYAL