CAS No.115377-94-1,(2-BOC-AMINOPHENYL)BORONIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	115377-94-1
Name:	(2-BOC-AMINOPHENYL)BORONIC ACID
Article Data:	5

Formula:	C₁₁H₁₆BNO₄
Molecular Weight:	237.063
Synonyms:	Carbamicacid, (2-boronophenyl)-, C-(1,1-dimethylethyl) ester (9CI);N-(tert-Butoxycarbonyl)-2-amino-1-phenylboronic acid;[2-[(tert-Butoxycarbonyl)amino]phenyl]boronic acid;
Density:	1.183 g/cm³
Melting Point:	123-125 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	78.79000
LogP:	0.78640

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Specification

The Carbamic acid,N-(2-boronophenyl)-, 1,1-dimethylethyl ester, with its CAS registry number 115377-94-1, has the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid. Besides, this chemical has the molecular foumula of C₁₁H₁₆BNO₄ and the molecular weight of 237.06. In addition, it belongs to the product categories which include Amines; Blocks; Boronic Acids; Amino; Aryl; Organoborons.

The characteristics of Carbamic acid,N-(2-boronophenyl)-, 1,1-dimethylethyl ester are as follows: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.37; (4)ACD/LogD (pH 7.4): 2.34; (5)ACD/BCF (pH 5.5): 37.09; (6)ACD/BCF (pH 7.4): 34.96; (7)ACD/KOC (pH 5.5): 462.16; (8)ACD/KOC (pH 7.4): 435.64; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 48 Å²; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 61.95 cm³; (15)Molar Volume: 200.3 cm³; (16)Polarizability: 24.55×10^-24cm³; (17)Surface Tension: 45.4 dyne/cm; (18)Density: 1.18 g/cm³; (19)Exact Mass: 237.117239; (20)MonoIsotopic Mass: 237.117239; (21)Topological Polar Surface Area: 78.8; (22)Heavy Atom Count: 17; (23)Complexity: 265; (24)Covalently-Bonded Unit Count: 1.

Use of this chemical: Carbamic acid,N-(2-boronophenyl)-, 1,1-dimethylethyl ester could react with 2-bromo-4,5-dimethoxy-benzaldehyde to produce 8,9-dimethoxy-phenanthridine. This reaction could happen in the reagent of Pdo/Na₂CO₃ and the solvent of 1,2-dimethoxy-ethane in the condition of heating.

When you are using this chemical, you should be careful. For being irritating to eyes, respiratory system and skin, this chemical may cause inflammation to the skin or other mucous. Therefore, you should wear suitable protective clothing, gloves and eye/face protection, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: B(C1=CC=CC=C1NC(=O)OC(C)(C)C)(O)O
(2)InChI: InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-7-5-4-6-8(9)12(15)16/h4-7,
15-16H,1-3H3,(H,13,14)
(3)InChIKey: RMEIKYSECODAHJ-UHFFFAOYSA-N