Phenylboronic acid

Details

• Internal ID: 4772c5d1-2033-4024-9018-a705af0a76b5
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: phenylboronic acid
• SMILES (Canonical): B(C1=CC=CC=C1)(O)O
• SMILES (Isomeric): B(C1=CC=CC=C1)(O)O
• InChI: InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H
• InChI Key: HXITXNWTGFUOAU-UHFFFAOYSA-N
• Popularity: 4,362 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₇BO₂
• Molecular Weight: 121.93 g/mol
• Exact Mass: 122.0539096 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 0.00

Synonyms

• 98-80-6
• Benzeneboronic acid
• Boronic acid, phenyl-
• Phenylboric acid
• Phenylboronicacid
• Dihydroxyphenylborane
• PHENYL BORONIC ACID
• Phenyldihydroxyborane
• Borophenylic acid
• Dihydroxy(phenyl)borane
• USAF BO-2
• Boric acid, phenyl-
• Acide phenylborique
• Kyselina fenylborita
• phenylboranediol
• MFCD00002103
• phenyl-boronic acid
• Phenylboron dihydroxide
• PhB(OH)2
• CHEMBL21485
• CHEBI:44923
• L12H7B02G5
• NSC-66487
• MFCD02093711
• Acide phenylborique [French]
• Kyselina fenylborita [Czech]
• C6H7BO2
• EINECS 202-701-9
• NSC 66487
• BRN 0970972
• UNII-L12H7B02G5
• AI3-18036
• penylboronic acid
• phenyboronic acid
• T-500
• benzenboronic acid
• phenyl boronicacid
• Phenylboronic acid;
• benzene boronic acid
• benzene-boronic acid
• phenyl boronoic acid
• dihydroxy-phenylborane
• dihydroxyphenyl borane
• B-phenyl-boronic acid
• Phenylboronic acid, 22
• WLN: QBQR
• Boronic acid, B-phenyl-
• Phenylboronic acid, 95%
• Ph-B(OH)2
• SCHEMBL4453
• 4-16-00-01654 (Beilstein Handbook Reference)
• C6H5B(OH)2
• BENZENEBORONIC ACID [MI]
• DTXSID9059179
• BDBM26996
• HMS3604B07
• HMS3745G03
• BCP22775
• BCP30011
• NSC66487
• GEO-02109
• AKOS000264727
• AC-1888
• AS-2259
• CS-W001090
• DB01795
• HY-W001090
• OL10071
• NCGC00249450-01
• SY001599
• SY257095
• B-(Phenyl-2,3,4,5,6-d5)boronic acid
• AM20060348
• B0857
• FT-0631515
• 2,3,4,5,6-pentadeuteriumbenzeneboronic acid
• EN300-35190
• Phenyl-d5-boronic acid;Phenylboronic acid-d5
• Phenylboronic acid, purum, >=97.0% (HPLC)
• A845913
• Q408739
• J-802271
• W-100062
• F3146-0086
• Z111782400
• InChI=1/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.73%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.97%	95.56%
CHEMBL4208	P20618	Proteasome component C5	84.22%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	81.61%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.17%	94.08%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.03%	93.81%

Plants that contains it

• Vaccinium macrocarpon

Cross-Links

• PubChem: 66827
• LOTUS: LTS0063398
• wikiData: Q408739