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| CAS No.: | 80460-73-7 |
|---|---|
| Name: | 4-AMINOPHENYLBORONIC ACID HYDROCHLORIDE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C6H8BNO2.HCl |
| Molecular Weight: | 173.407 |
| Synonyms: | Boronicacid, (4-aminophenyl)-, hydrochloride (9CI);(4-Aminophenyl)boronic acid hydrochloride (1:1);Boronic acid, B-(4-aminophenyl)-, hydrochloride (1:1);4-Amino Phenylboronic Acid HCl; |
| Density: | 1.23g/cm3 |
| Melting Point: | 141-143 °C |
| Boiling Point: | 355 °C at 760 mmHg |
| Flash Point: | 168.5 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 66.48000 |
| LogP: | 0.33180 |
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Specification
The Boronic acid,B-(4-aminophenyl)-, hydrochloride (1:1), with the CAS registry number 80460-73-7, has the systematic name of (4-aminophenyl)boronic acid hydrochloride. It belongs to the product categories: Amines; Blocks; BoronicAcids; Boronic acids; Boronic Acid. And the molecular formula of the chemical is C6H8BNO2.HCl.
The characteristics of Boronic acid,B-(4-aminophenyl)-, hydrochloride (1:1) are as followings: (1)ACD/LogP: 0.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.3; (4)ACD/LogD (pH 7.4): 0.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.25; (8)ACD/KOC (pH 7.4): 33.06; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 21.7 Å2; (13)Flash Point: 168.5 °C; (14)Enthalpy of Vaporization: 63.32 kJ/mol; (15)Boiling Point: 355 °C at 760 mmHg; (16)Vapour Pressure: 1.19E-05 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 protective clothing, 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: Cl.OB(O)c1ccc(N)cc1
(2)InChI: InChI=1/C6H8BNO2.ClH/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,9-10H,8H2;1H
(3)InChIKey: QBYGJJSFMOVYOA-UHFFFAOYAK