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| CAS No.: | 59016-93-2 |
|---|---|
| Name: | 4-(Hydroxymethyl)phenylboronic acid |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C7H9BO3 |
| Molecular Weight: | 151.958 |
| Synonyms: | Boronicacid, [4-(hydroxymethyl)phenyl]- (9CI);p-Tolueneboronic acid, a-hydroxy- (6CI);(p-Hydroxymethyl)phenylboronic acid;4-Hydroxymethylbenzeneboronic acid; |
| Density: | 1.258 g/cm3 |
| Melting Point: | 251-256 °C(lit.) |
| Boiling Point: | 362.021 °C at 760 mmHg |
| Flash Point: | 172.744 °C |
| Solubility: | 25 g/L in water |
| Appearance: | Off-white Crystal |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26-36 |
| PSA: | 60.69000 |
| LogP: | -1.14130 |
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Specification
The 4-Hydroxymethyl phenyl boronic acid, with the CAS registry number 59016-93-2, is also known as Boronic acid, B-[4-(hydroxymethyl)phenyl]-. It belongs to the product categories of Blocks; Boronic Acids; Boronic Acid Series; Substituted Boronic Acids; Boronic Acids; Heterocyclic Compounds; Boronic Acid; Aryl; Organoborons; B (Classes of Boron Compounds); Boronic Acids; Boronic Acids and Derivatives. This chemical's molecular formula is C7H9BO3 and molecular weight is 151.96. What's more, its IUPAC name is the same with its product name.
Physical properties about 4-Hydroxymethyl phenyl boronic acid are: (1)ACD/LogP: 0.115; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.12; (4)ACD/LogD (pH 7.4): 0.09; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 27.51; (8)ACD/KOC (pH 7.4): 25.86; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 60.69 Å2; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 39.448 cm3; (15)Molar Volume: 120.833 cm3; (16)Polarizability: 15.639×10-24cm3; (17)Surface Tension: 53.639 dyne/cm; (18)Density: 1.258 g/cm3; (19)Flash Point: 172.744 °C; (20)Enthalpy of Vaporization: 64.142 kJ/mol; (21)Boiling Point: 362.021 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Uses of 4-Hydroxymethyl phenyl boronic acid: it is used to produce other chemicals. For example, it can react with hex-5-yn-1-ol to get 5-(4-hydroxymethyl-phenyl)-hex-5-en-1-ol. This reaction needs reagent CH3CO2H and solvent dioxane at temperature of 70 °C. The reaction time is 5 hours. The yield is 65 %.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: B(c1ccc(cc1)CO)(O)O
(2) InChI: InChI=1S/C7H9BO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9-11H,5H2
(3) InChIKey: PZRPBPMLSSNFOM-UHFFFAOYSA-N