Basic information
- Standard SMILES
OB(O)c1ccccc1- InChIKey
HXITXNWTGFUOAU-UHFFFAOYSA-N- Molecular formula
- C6H7BO2
- Average molar mass
- 121.93 g/mol
- Monoisotopic mass
- 122.0539096
Names & identifiers
- Preferred name
- Phenylboronic Acid
- IUPAC
- phenylboronic acid
- English name
- Phenylboronic acid
- Molecular formula
- C6H7BO2
- Molecular weight
- 121.93
Names & synonyms
Phenylboronic acid98-80-6Benzeneboronic acidBoronic acid, phenyl-DihydroxyphenylboranePhenyldihydroxyboraneBorophenylic acidPHENYL BORONIC ACIDDihydroxy(phenyl)boraneAcide phenylboriqueKyselina fenylboritaPhenylboron dihydroxide
Show more names
PhB(OH)2PHENYLBORIC ACIDphenyboronicCAS:98-80-6phenyl-boronicaciPhenylboranic acidPhenylboronic Acid (contains varying amounts of Anhydride)
L12H7B02G5NSC-66487DTXSID9059179CHEBI:44923RefChem:562986DTXCID6049062202-701-9phenylboronate
Database identifiers
- CAS
98-80-6- PubChem CID
- 66827
- DTXSID
DTXSID9059179- ChEMBL
CHEMBL21485- ChEBI
CHEBI:44923- UNII
- L12H7B02G5
- EC Number
- 202-701-9
- Nikkaji
- J119.652I
Properties
Computed structural properties
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 79
Experimental & physicochemical properties
Boiling Point219 °C @760 [mm Hg]
Vapor Pressure0.00000856 [mmHg]
Physical DescriptionSolid; [Merck Index] White to off-white hygroscopic solid; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- 216 · 216-219 °C(lit.)
- Boiling point
- 265.9 · 265.9±23.0 °C(Predicted)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Crystalline Powder
- pka
- 8.83 · 8.83(at 25℃)
- color
- White to off-white
- Water Solubility
- 10 g/L · 10 g/L (20 ºC)
- Sensitive
- Hygroscopic
- Merck
- 14 · 14,1068
- BRN
- 970972 · 970972
- Stability
- Hygroscopic
- InChI
- 1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H
- InChIKey
- HXITXNWTGFUOAU-UHFFFAOYSA-N
- SMILES
- OB(O)c1ccccc1
- CAS DataBase Reference
- 98 · 98-80-6(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 12 H7B02G5 · L12H7B02G5
- EPA Substance Registry System
- Boronic acid, phenyl- (98-80-6)
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi,N
- Risk Statements
- 22 · 22-36/37/38-20/21/22
- Safety Statements
- 22 · 22-24/25-36/37/39-26-36
- WGK Germany
- 3 · 3
- RTECS
- 8575000 · CY8575000
- Hazard Note
- Harmful
- TSCA
- TSCA listed
- HazardClass
- IRRITANT, MOISTURE SENSITIVE
- HS Code
- 29310095 · 29310095
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 740 mg/kg 14KTAK -,693,64
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (96.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 208 reports by companies from 17 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Boronic acid, phenyl-
Benzeneboronic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySpontaneously converts to benzene boronic anhydride (C6-H5-B-O) in dry air; [Merck Index] An irritant; Harmful by ingestion; [Acros Organics MSDS] See Boron.
Hazard Classes and CategoriesAcute Tox. 4 (96.6%)
Safety & protection
Protective Action Criteria (PAC)
2.2 [mg/m3]
24 [mg/m3]
150 [mg/m3]
Regulatory information
Regulatory Information
Chemical: Boronic acid, phenyl-
Benzeneboronic acid: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CY8575000
- hs_code
- 29310095
- Toxicity
- LD50 orl-rat: 740 mg/kg 14KTAK -,693,64
- risk_code
- 22-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi,N
- hazard_note
- Harmful
- safety_code
- 22-24/25-36/37/39-26-36
- hazard_class
- IRRITANT, MOISTURE SENSITIVE
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBoronic acid, B-phenyl-: ACTIVE
Applications
UsesPhenylboronic Acid is a compound used in organic synthesis of various pharmaceutical goods. Phenylboronic acid (PBA) and its derivatives can bind sugars and other diol compounds to form cyclic boronate esters. These esters bear negative charges. Due to this reaction, sugars can be detected by means of electrochemical and optical techniques. PBA modified electrodes have been constructed as reagentless electrochemical sensors. There, PBA is absorbed on the electrode surface either as a self- assembled monolayer film ore a polymer thin film. Basically, for optical detection techniques for the detection of sugars, PBA is modified with a chromophore that should change its properties on reaction with a sugar. Reaction of Phenylboronic acid with a sugar
General DescriptionPhenylboronic acid (PBA) is an organoboronic acid. It behaves as a molecular receptor that can attach to compounds containing cis-diol group. Microwave-assisted Suzuki coupling of aryl chlorides with phenylboronic acid in the presence of Pd/C (catalyst) and water (solvent) has been described. Palladium-catalyzed cross-coupling reaction of phenylboronicacid with haloarenes to afford biaryls has been reported.
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Additional notes
DefinitionChEBI: Phenylboronic acid is a member of boronic acids. It is functionally related to a boronic acid.
Related reactions
4,669 records
Linked notes
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