4-Butylphenylboronic acid

HCID 4100860

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 145240-28-4
Standard SMILES: CCCCc1ccc(B(O)O)cc1
InChIKey: UGZUUTHZEATQAM-UHFFFAOYSA-N
Molecular formula: C10H15BO2
Average molar mass: 178.04 g/mol
Monoisotopic mass: 178.11651012

Names & identifiers

Preferred name: 4-Butylphenylboronic acid
IUPAC: (4-butylphenyl)boronic acid
English name: 4-Butylphenylboronic acid
Molecular formula: C10H15BO2
Molecular weight: 178.04

Names & synonyms

4-Butylphenylboronic acid145240-28-4(4-butylphenyl)boronic AcidDTXSID90399319RefChem:520644DTXCID40350177678-180-04-n-Butylphenylboronic acid4-Butylbenzeneboronic Acid4-N-BUTYLBENZENEBORONIC ACIDMFCD02093926Boronic acid, B-(4-butylphenyl)-

Show more names

AKOS BRN-0152CAS:145240-28-44-Butylphenylboronic4-n-butylboronic acid4-N-Butylphenylboronic4-Butylphenylboronicaci4-Bbutylphenylboronic acid

4-butyl-phenylboronic acid4-n-butyl-phenylboronic acid4-n-butylphenyl-boronic acidCHEMBL555064CS-W002881PD1821124-Butylphenylboronic acid (contains varying amounts of Anhydride)4-Butylphenylboronicacid

Database identifiers

CAS: 145240-28-4
PubChem CID: 4100860
DTXSID: DTXSID90399319
ChEMBL: CHEMBL555064
UNII: 3X72JB299N
EC Number: 678-180-0
Nikkaji: J1.965.354D

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 131

Physicochemical properties

Melting point: 91 · 91-97 °C(lit.)
Boiling point: 313.5 · 313.5±35.0 °C(Predicted)
Density: 1.03 · 1.03±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Soluble in methanol.
form: powder to crystal
pka: 8.78 · 8.78±0.10(Predicted)
color: White to Orange to Green
BRN: 6920034 · 6920034
InChI: 1S/C10H15BO2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8,12-13H,2-4H2,1H3
InChIKey: UGZUUTHZEATQAM-UHFFFAOYSA-N
SMILES: CCCCc1ccc(cc1)B(O)O
CAS DataBase Reference: 145240 · 145240-28-4(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi,F
Risk Statements: 36 · 36/37/38-10
Safety Statements: 26 · 26-36/37/39-16-7/9-24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29319090 · 29319090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): 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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29319090
risk_code: 36/37/38-10
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,F
safety_code: 26-36/37/39-16-7/9-24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 3 items

UsesReactant for Suzuki-Miyaura cross-couplings, NHC-Iron-catalyzed aerobic oxidative aromatic esterification of aldehydes, Palladium-catalyzed oxidative Heck-type reactions.

UsesIntermediates of Liquid Crystals

Usessuzuki reaction