Benzeneboronic acid
Phenylboronic acid
CAS: 98-80-6
Molecular Formula: C6H7BO2
Benzeneboronic acid - Names and Identifiers
| Name | Phenylboronic acid |
| Synonyms | t-500 usafbo-2 phenyboronic borophenylicacid Phenylboric acid phenyl-boronicaci acidephenylborique Benzenboronic acid Phenylboronic acid Phenyl Boronic Acid Benzeneboronic acid Phenylboronic acid* phenyldihydroxyborane Phenylboron dihydroxide dihydroxy(phenyl)borane Benzeneboronicacidanhydride 1-PHENYLSULPHONYLINDOLE-5-METHANOL Phenylboronic Acid (contains varying amounts of Anhydride) |
| CAS | 98-80-6 |
| EINECS | 202-701-9 |
| InChI | InChI=1/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H |
| InChIKey | HXITXNWTGFUOAU-UHFFFAOYSA-N |
Benzeneboronic acid - Physico-chemical Properties
| Molecular Formula | C6H7BO2 |
| Molar Mass | 121.93 |
| Density | 1.13±0.1 g/cm3(Predicted) |
| Melting Point | 216-219°C(lit.) |
| Boling Point | 265.9±23.0 °C(Predicted) |
| Flash Point | 114.6°C |
| Water Solubility | 10 g/L (20 ºC) |
| Solubility | Soluble in water (10 mg/ml at 20 °C), ether (30.2%), chloroform, methanol (178%), and |
| Vapor Presure | 0.00446mmHg at 25°C |
| Appearance | White powder |
| Color | White to off-white |
| Merck | 14,1068 |
| BRN | 970972 |
| pKa | 8.83(at 25℃) |
| Storage Condition | Keep in dark place,Sealed in dry,Room Temperature |
| Stability | Hygroscopic |
| Sensitive | Hygroscopic |
| Refractive Index | 1.534 |
| MDL | MFCD00002103 |
| Physical and Chemical Properties | Melting point 217-220°C water-soluble 10g/L (20°C) |
| Use | Used as a pharmaceutical Intermediate |
Benzeneboronic acid - Risk and Safety
| Risk Codes | R22 - Harmful if swallowed R36/37/38 - Irritating to eyes, respiratory system and skin. R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. |
| Safety Description | S22 - Do not breathe dust. S24/25 - Avoid contact with skin and eyes. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. |
| WGK Germany | 3 |
| RTECS | CY8575000 |
| TSCA | Yes |
| HS Code | 29310095 |
| Hazard Note | Harmful |
| Hazard Class | IRRITANT, MOISTURE S |
| Toxicity | LD50 orl-rat: 740 mg/kg 14KTAK -,693,64 |
Benzeneboronic acid - Introduction
Soluble in methanol and ethanol, hardly soluble in water and ether. Solubility: 10g/L water (20°C), soluble in 1.75% benzene, 1.2% xylene, 178% methanol and 30.2% ether
Last Update：2022-10-16 17:30:28
Benzeneboronic acid - Reference Information
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Introduction | Phenylboronic acid white solid. Melting point 215~216 ℃ (anhydride),Ka13.7,25 ℃ dissolution: 1.75% (benzene),1.2% (xylene),30.2% (ether),178% (methanol),2.5% (water). Benzene boronic acid as a kind of synthetic polyhydroxy compound recognition body, relative to the enzyme material, has the advantages of low price, stable and not easy to be inactivated, so in the past few decades, it has received the attention of many researchers. |
| Use | Phenylboronic acid is a compound used in the organic synthesis of various pharmaceuticals. The series of Phenylboronic acids and derivatives are mainly used as important intermediates in the synthesis of new drugs as boric acid components in the cross-coupling study of Suzuki diaryl groups; for Stille and Suzuki cross-coupling reactions |
| properties | Phenylboronic acid is a white rhombic crystal with little solubility in solvents such as water and benzene, soluble in ether and methanol. The molecule is planar, and the ideal molecular symmetry is C2v. The boron atom is sp2 hybridized and contains an empty p orbital. Two molecules of Phenylboronic acid form an association dimer through intermolecular hydrogen bonds. Exposure to air or under heating conditions, easy dehydration, the formation of three molecular polymer. |
| preparation | preparation of Phenylboronic acid (laboratory method): phenylgrignard reagent (such as phenylmagnesium bromide) prepared by reaction with a triester of boronic acid, such as trimethyl borate. |
| category | toxic substances |
| toxicity grade | high toxicity |
| Acute toxicity | oral-rat LD50: 740 mg/kg; Intraperitoneal-mouse LD50: 320 mg/kg |
| flammability hazard characteristics | flammable; Combustion-induced irritating smoke |
| storage and transportation characteristics | ventilation and low temperature drying; Separate storage |
| fire extinguishing agent | dry powder, foam, sand, carbon dioxide, water mist |
Last Update：2024-04-10 22:29:15
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