CAS No.120347-75-3,3-(PYRROLIDINO)PHENYLBORONIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	120347-75-3
Name:	3-(PYRROLIDINO)PHENYLBORONIC ACID

Formula:	C₁₀H₁₄BNO₂
Molecular Weight:	114.94
Synonyms:	3-Pyrrolidinylboronic acid
Density:	1.19 g/cm³
Boiling Point:	403.2 °C at 760 mmHg
Flash Point:	197.7 °C
PSA:	43.70000
LogP:	0.03160

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Specification

The Boronic acid,3-pyrrolidinyl- (9CI), with its CAS registry number 120347-75-3, has the systematic name of (3-pyrrolidin-1-ylphenyl)boronic acid. With its molecular foumula of C₁₀H₁₄BNO₂, it could also be called as 3-Pyrrolidinylboronic acid. Besides, its product categories are including Boronic Acid.

The characteristics of Boronic acid,3-pyrrolidinyl- (9CI) are as follows: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.72; (5)ACD/BCF (pH 5.5): 10.45; (6)ACD/BCF (pH 7.4): 11.46; (7)ACD/KOC (pH 5.5): 173.93; (8)ACD/KOC (pH 7.4): 190.6; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 21.7 Å²; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 53.64 cm³; (15)Molar Volume: 160.3 cm³; (16)Polarizability: 21.26×10^-24cm³; (17)Surface Tension: 50.2 dyne/cm; (18)Density: 1.19 g/cm³; (19)Flash Point: 197.7 °C; (20)Enthalpy of Vaporization: 69.02 kJ/mol; (21)Boiling Point: 403.2 °C at 760 mmHg; (22)Vapour Pressure: 3.17E-07 mmHg at 25°C; (23)Exact Mass: 191.111759; (24)MonoIsotopic Mass: 191.111759; (25)Topological Polar Surface Area: 43.7; (26)Heavy Atom Count: 14; (27)Complexity: 183; (28)Covalently-Bonded Unit Count: 1.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:OB(O)c1cccc(c1)N2CCCC2
(2)InChI:InChI=1/C10H14BNO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h3-5,8,13-14H,1-2,6-7H2
(3)InChIKey:OADUVPSZJLNMCG-UHFFFAOYAS
(4)Std. InChI:InChI=1S/C10H14BNO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h3-5,8,13-14H,1-2,6-7H2
(5)Std. InChIKey:OADUVPSZJLNMCG-UHFFFAOYSA-N