CAS 849052-26-2 Cyclobutylboronic acid (HCID 16217845)

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Basic information

CAS: 849052-26-2
Standard SMILES: OB(O)C1CCC1
InChIKey: MIUALDDWOKMYDA-UHFFFAOYSA-N
Molecular formula: C4H9BO2
Average molar mass: 99.93 g/mol
Monoisotopic mass: 100.0695597

Names & identifiers

Preferred name: Cyclobutylboronic acid
IUPAC: cyclobutylboronic acid
English name: Cyclobutylboronic acid
Molecular formula: C4H9BO2
Molecular weight: 99.92

Names & synonyms

Cyclobutylboronic acid849052-26-2DTXSID40584591RefChem:334977DTXCID90535356855-480-1MFCD06798108Cyclobutaneboronic acidCYCLOBUTYLBORONICACIDBoronic acid,B-cyclobutyl-cyclobutyl boronic acidSCHEMBL671140

Show more names

Cyclobutylboronic acid >=95.0%Cyclobutylboronic acid, >=95.0%AKOS015894300AB29820CS-W001218GS-5855DA-17732EN300-145329

Database identifiers

CAS: 849052-26-2
PubChem CID: 16217845
DTXSID: DTXSID40584591
EC Number: 855-480-1
Nikkaji: J3.083.823H

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 60.7

Physicochemical properties

Melting point: 118 · 118-123 °C (lit.)
Boiling point: 219 ℃ · 219℃
Density: 1.06 · 1.06
Flash point: 86 ℃ · 86℃
storage temp.: 2 · 2-8°C
pka: 10.47 · 10.47±0.20(Predicted)
form: powder
color: White
InChI: InChI=1S/C4H9BO2/c6-5(7)4-2-1-3-4/h4,6-7H,1-3H2
InChIKey: MIUALDDWOKMYDA-UHFFFAOYSA-N
SMILES: C1CCC1B(O)O
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 · P280-P261
PPE: 95 · Eyeshields, Gloves, type N95 (US)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2931900090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P280-P261

Chemistry & industry

Applications · 3 items

UsesB-Cyclobutylboronic Acid is considered to have enhanced Phase Change Material (PCM) characteristics, which can be used for thermal management in different applications such as building, automotive, airplane, truck, shipping, packaging, textile and food storage and transport applications.

UsesReagent used in palladium-catalyzed arylation and alkylation of diphenylisoxazole with boronic acids via C-H activated isoxazole palladacycle intermediate Reagent used in the preparation of cyclobutyl arenes and heteroarenes via palladium catalyzed Suzuki-Miyaura cross-coupling reaction of potassium cyclobutyltrifluoroborate intermediate with aryl and heteroaryl chlorides

UsesCYCLOBUTYLBORONIC ACID is used in palladium-catalyzed arylation and alkylation of diphenylisoxazole with boronic acids via C-H activated isoxazole palladacycle intermediate Reagent used in the preparation of cyclobutyl arenes and heteroarenes via palladium catalyzed Suzuki-Miyaura cross-coupling reaction of potassium cyclobutyltrifluoroborate intermediate with aryl and heteroaryl chlorides.