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Phenylboronic acid

Phenylboronic acid structure

CAS No:
98-80-6
Formula:
C6H7BO2
Chemical Name:
Phenylboronic acid
Synonyms:
Boronic acid,B-phenyl-;Benzeneboronic acid;Boronic acid,phenyl-;Boric acid,phenyl-;B-Phenylboronic acid;Phenylboronic acid;Dihydroxyphenylborane;Phenyldihydroxyborane;NSC 66487;2055000-33-2
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

white to light yellow crystal powder

Phenylboronic acid or benzeneboronic acid, abbreviated as PhB(OH)2 where Ph is the phenyl group C6H5-, is a boronic acid containing a phenyl substituent and two hydroxyl groups attached to boron. Phenylboronic acid is white powder and is commonly used in organic synthesis. Boronic acids are mild Lewis acids which are generally stable and easy to handle, making them important to organic synthesis.

Phenylboronic acid is a member of boronic acids. It derives from a boronic acid.

Phenylboronic acid Basic Attributes

Molecular Weight：

121.93000

Exact Mass：

121.93

EC Number：

202-701-9

UNII：

L12H7B02G5

NSC Number：

66487

DSSTox ID：

DTXSID9059179

HScode：

2942000000

Characteristics

PSA：

40.46000

XLogP3：

1.58 (LogP)

Appearance：

White to off-white solid.

Density：

1.13g/cm3

Melting Point：

219 °C

Boiling Point：

265.9ºC at 760mmHg

Flash Point：

114.6ºC

Refractive Index：

1.534

Water Solubility：

H2O: 10 g/L (20 ºC)

Storage Conditions：

0-6ºC

Toxicity：

LD50 orl-rat: 740 mg/kg 14KTAK -,693,64

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R22; R36/37/38

safety instructions：

S26-S36/37/39

RTECS Number：

CY8575000

Marks：

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (93.07%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 101 companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

benzeneboronic acid

Phenylboronic acid Use and Manufacturing

Uses

1. Reagent used for• ;Rhodium-catalyzed intramolecular amination1 • ;Pd-catalyzed direct arylation2 • ;Mizoroki-Heck and Suzuki-Miyaura coupling reactions catalyzed by palladium nanoparticles3 • ;Palladium-catalyzed stereoselective Heck-type reaction4 • ;Highly effective Palladium-catalyzed arylation Suzuki-Miyaura cross-coupling in water5 Reagent used in Preparation of• ;Ni(II) pincer complex and Pd(II) pyridoxal hydrazone metallacycles as catalysts for the Suzuki-Miyaura cross-coupling reactions6,7• ;N-type polymers for all-polymer solar cells8 •
2. Suzuki reaction
3. Phenylboronic Acid is a compound used in organic synthesis of various pharmaceutical goods.

Manufacturing Info：

Boronic acid, B-phenyl-: ACTIVE

Computed Properties

Molecular Weight:121.93
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:122.0539096
Monoisotopic Mass:122.0539096
Topological Polar Surface Area:40.5
Heavy Atom Count:9
Complexity:79.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

102216-00-2

2479-64-3

15614-89-8

Material

Ethanolamine

Benzene

Hydrogen peroxide

Downstream Products

Trimethylamine

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