CAS 190661-29-1 (2-(Benzyloxy)phenyl)boronic acid (HCID 2773253)

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Basic information

CAS: 190661-29-1
Standard SMILES: OB(O)c1ccccc1OCc1ccccc1
InChIKey: MCAIDINWZOCYQK-UHFFFAOYSA-N
Molecular formula: C13H13BO3
Average molar mass: 228.05 g/mol
Monoisotopic mass: 228.09577468

Names & identifiers

Preferred name: (2-(Benzyloxy)phenyl)boronic acid
IUPAC: (2-phenylmethoxyphenyl)boronic acid
English name: 2-Benzyloxyphenylboronic acid
Molecular formula: C13H13BO3
Molecular weight: 228.05

Names & synonyms

(2-(Benzyloxy)phenyl)boronic acid[2-(benzyloxy)phenyl]boronic acidRefChem:395021672-876-82-Benzyloxyphenylboronic acid190661-29-12-(Benzyloxy)phenylboronic acid2-Benzyloxybenzeneboronic acid(2-phenylmethoxyphenyl)boronic Acid(2-Benzyloxyphenyl)boronic acidMFCD01632206Boronic acid, B-[2-(phenylmethoxy)phenyl]-

Show more names

AKOS BRN-0079CAS:190661-29-1RARECHEM AH PB 00422-BenzyloxyphenylboronicO-BENZYLOXYPHENYLBORONIC ACID2-BENZYLOXYPHENYLBORORNIC ACID(2-phenylmethoxyphenyl)boronicaci2-Phenylmethoxy Phenylboronic Acid

CHEMBL3814113Boronic acid, [2-(phenylmethoxy)phenyl]-2-(PHENYLMETHOXY)BENZENEBORONIC ACID2-(PHENYLMETHYL)OXYPHENYLBORONIC ACIDSCHEMBL1324032-benzyloxyphenyl boronic acid2-benzyloxyphenyl-boronic acidorb2940414

Database identifiers

CAS: 190661-29-1
PubChem CID: 2773253
DTXSID: DTXSID10378308
ChEMBL: CHEMBL3814113
EC Number: 672-876-8
Nikkaji: J2.119.149C

Properties

Computed structural properties

Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 217

Physicochemical properties

Melting point: 105 · 105-110 °C(lit.)
Boiling point: 428.7 · 428.7±47.0 °C(Predicted)
Density: 1.2 · 1.20±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Dichloromethane, Ethyl Acetate, Methanol
form: Solid
pka: 8.57 · 8.57±0.53(Predicted)
color: White
BRN: 7813704 · 7813704
CAS DataBase Reference: 190661 · 190661-29-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280g-P305+P351+P338
Hazard Codes: C,Xi
Risk Statements: 36 · 36/37/38

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (30%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (30%)

Safety data

wgk: 3
hs_code: 29319090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: C,Xi
hazard_note: Corrosive
safety_code: 26-36/37/39-36
hazard_class: IRRITANT, CORROSIVE
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280g-P305+P351+P338

Chemistry & industry

Applications · 4 items

Uses2-Benzyloxyphenylboronic acid is a reagent used in the preparation of different kinase inhibitors.

UsesReactant for:• ;Palladium complex-catalyzed selective hydroxylation1• ;Palladium(II)-catalyzed oxidative Heck reactions2• ;Metal-free electrophilic fluorination3• ;Suzuki-Miyaura cross-coupling reactions4

Usessuzuki reaction

UsesPalladium complex-catalyzed selective hydroxylation Palladium(II)-catalyzed oxidative Heck reactions Metal-free electrophilic fluorination Suzuki-Miyaura cross-coupling reactions