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2-Boc-aminophenylboronic acid

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Name

2-Boc-aminophenylboronic acid

EINECS N/A
CAS No. 115377-94-1 Density 1.183 g/cm3
PSA 78.79000 LogP 0.78640
Solubility N/A Melting Point 123-125 °C
Formula C11H16BNO4 Boiling Point N/A
Molecular Weight 237.063 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 115377-94-1 ((2-BOC-AMINOPHENYL)BORONIC ACID) Hazard Symbols IrritantXi
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;

Article Data 5

2-Boc-aminophenylboronic acid 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 

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