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| CAS No.: | 206658-89-1 |
|---|---|
| Name: | 3-Aminophenylboronic acid monohydrate |
| Molecular Structure: | |
|
|
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| Formula: | C6H8BNO2.H2O |
| Molecular Weight: | 154.961 |
| Synonyms: | Boronicacid, (3-aminophenyl)-, monohydrate (9CI);(3-Aminophenyl)boronic acid hydrate (1:1);Boronic acid, B-(3-aminophenyl)-, hydrate (1:1); |
| EINECS: | 250-189-0 |
| Density: | 1.23 g/cm3 |
| Melting Point: | 94 °C |
| Boiling Point: | 473 °C at 760 mmHg |
| Flash Point: | 239.9 °C |
| Appearance: | beige to brown crystalline powder or crystals |
| Hazard Symbols: |
 Xi,  Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-37/39 |
| PSA: | 75.71000 |
| LogP: | -0.53450 |
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Specification
The Boronic acid,B-(3-aminophenyl)-, hydrate (1:1), with the CAS registry number 206658-89-1 and EINECS registry number 250-189-0, has the the systematic name of (3-aminophenyl)boronic acid hydrate. It is a kind of beige to brown crystalline powder or crystals, and belongs to the following product categories: Amineprimary; Amines and Anilines; Boron, Nitrile, Thio,& TM-Cpds; Substituted Boronic Acids; Boronic Acids & Esters; Phenyls & Phenyl-Het; Amino; Aryl; Organoborons; Boronic Acids & Esters; Phenyls & Phenyl-Het. And the molecular formula of the chemical is C6H8BNO2.H2O.
The characteristics of Boronic acid,B-(3-aminophenyl)-, hydrate (1:1) are as followings: (1)# of Rule of 5 Violations: 1 ; (2)#H bond acceptors: 4; (3)#H bond donors: 6; (4)#Freely Rotating Bonds: 4; (5)Polar Surface Area: 66.48 Å2; (6)Flash Point: 239.9 °C; (7)Enthalpy of Vaporization: 77.55 kJ/mol; (8)Boiling Point: 473 °C at 760 mmHg; (9)Vapour Pressure: 9.39E-10 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O.OB(O)c1cccc(N)c1
(2)InChI: InChI=1/C6H8BNO2.H2O/c8-6-3-1-2-5(4-6)7(9)10;/h1-4,9-10H,8H2;1H2
(3)InChIKey: XAEOVQODHLLNKX-UHFFFAOYAJ