4-sec-Butylphenylboronic acid

HCID 3690874

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Basic information

CAS: 850568-56-8
Standard SMILES: CCC(C)c1ccc(B(O)O)cc1
InChIKey: CHSPURIZKQPJNH-UHFFFAOYSA-N
Molecular formula: C10H15BO2
Average molar mass: 178.04 g/mol
Monoisotopic mass: 178.1165099

Names & identifiers

Preferred name: 4-sec-Butylphenylboronic acid
IUPAC: (4-butan-2-ylphenyl)boronic acid
English name: (4-sec-Butyl)benzeneboronic acid
Molecular formula: C10H15BO2
Molecular weight: 178.04

Names & synonyms

850568-56-84-sec-Butylphenylboronic acid(4-(sec-Butyl)phenyl)boronic acid(4-SEC-BUTYLPHENYL)BORONIC ACID(4-butan-2-ylphenyl)boronic AcidMFCD02179456Boronic acid,B-[4-(1-methylpropyl)phenyl]-[4-(BUTAN-2-YL)PHENYL]BORONIC ACID4-(sec-Butyl)benzeneboronic acidBORONIC ACID, [4-(1-METHYLPROPYL)PHENYL]-4-(1-Methylpropyl)benzeneboronic acid(4-SEC-BUTYL)BENZENEBORONIC ACID

Show more names

(2-butylphenyl)boronic acid4-(sec-Butyl)benzeneboronicacid98%4-(sec-Butyl)benzeneboronic acid 98%

4-(sec-butyl)phenylboronic acid4-(1-Methylpropyl)phenylboronic acidSCHEMBL6234694-sec-butyl phenyl-boronic acidDTXSID60395101CHSPURIZKQPJNH-UHFFFAOYSA-NALBB-011890XH0357

Database identifiers

CAS: 850568-56-8
PubChem CID: 3690874
DTXSID: DTXSID60395101

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 142

Physicochemical properties

Melting point: 96 · 96-100
Boiling point: 301.2 · 301.2±35.0 °C(Predicted)
Density: 1.02 · 1.02±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 8.71 · 8.71±0.17(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Hazard Note: Irritant/Keep Cold
HazardClass: IRRITANT
HS Code: 2931900090 · 2931900090