CAS 98139-72-1 (3-Methylbutyl)boronic acid (HCID 15061386)

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Basic information

CAS: 98139-72-1
Standard SMILES: CC(C)CCB(O)O
InChIKey: UVMWVBMFEDQYRW-UHFFFAOYSA-N
Molecular formula: C5H13BO2
Average molar mass: 115.97 g/mol
Monoisotopic mass: 116.10086006

Names & identifiers

Preferred name: (3-Methylbutyl)boronic acid
IUPAC: 3-methylbutylboronic acid
English name: 3-Methyl-1-butylboronic acid
Molecular formula: C5H13BO2
Molecular weight: 115.97

Names & synonyms

98139-72-1(3-METHYLBUTYL)BORONIC ACIDDTXSID20567680RefChem:207737DTXCID60518454Isopentylboronic acid3-Methyl-1-butylboronic acid3-METHYLBUTYLBORONIC ACIDMFCD07784365IsopentylboronicacidBoronic acid, (3-methylbutyl)-SCHEMBL2405684

Show more names

IsopentylboronicaciB-(3-Methylbutyl)boronic acidisopentylboronic acid(WXC03330)Boronic acid, B-(3-methylbutyl)-3-Methylbutylboronic acid extrapure, 95%

AKOS0100564363-Methyl-1-butylboronia acidFI33773AS-18761SY024043CS-0154235D70604EN300-1252973

Database identifiers

CAS: 98139-72-1
PubChem CID: 15061386
DTXSID: DTXSID20567680
EC Number: 187-493-7
Nikkaji: J3.177.396B

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 54.4

Physicochemical properties

Melting point: 80 · 80-91 °C
Boiling point: 199.7 · 199.7±23.0 °C(Predicted)
Density: 0.903 · 0.903±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
form: solid
pka: 10.37 · 10.37±0.43(Predicted)
color: White
InChI: InChI=1S/C5H13BO2/c1-5(2)3-4-6(7)8/h5,7-8H,3-4H2,1-2H3
InChIKey: UVMWVBMFEDQYRW-UHFFFAOYSA-N
SMILES: B(CCC(C)C)(O)O
UNSPSC Code: 12352103 · 12352103
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 Statements

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29319090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P280-P261

Chemistry & industry

Applications

UsesReactant for:Selective copper-promoted cross-coupling with aromatic aminesSynthesis of indazole based analog sensitive Akt inhibitorsPreparation of alkylarenes via tetraphosphine-palladium-catalyzed Suzuki cross-coupling with aryl halides