CAS 850568-54-6 (4-((Tert-butoxy)carbonyl)phenyl)boronic acid (HCID 2773301)

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Basic information

CAS: 850568-54-6
Standard SMILES: CC(C)(C)OC(=O)c1ccc(B(O)O)cc1
InChIKey: QMVMDYSTJSUDKC-UHFFFAOYSA-N
Molecular formula: C11H15BO4
Average molar mass: 222.05 g/mol
Monoisotopic mass: 222.10633936

Names & identifiers

Preferred name: (4-((Tert-butoxy)carbonyl)phenyl)boronic acid
IUPAC: [4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
English name: 4-(TERT-BUTOXYCARBONYL)PHENYLBORONIC ACID
Molecular formula: C11H15BO4
Molecular weight: 222.05

Names & synonyms

4-(tert-Butoxycarbonyl)phenylboronic acid{4-[(tert-butoxy)carbonyl]phenyl}boronic acid(4-((Tert-butoxy)carbonyl)phenyl)boronic acidRefChem:401935689-107-7801-207-6850568-54-6(4-(tert-Butoxycarbonyl)phenyl)boronic acid4-(t-Butoxycarbonyl)phenylboronic acid4-Boc-phenylboronic AcidMFCD034119464-T-BUTOXYCARBONYLPHENYLBORONIC ACID

Show more names

SW-111SWF-1114-(t-ButoxycarbonyLT-BUTYL 4-BORONOBENZOATE1,1-Dimethylethyl 4-boronobenzoate

4-tert-butoxycarbonylphenylboronic acid[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic Acid(4-tert-butoxycarbonylphenyl)boronic acidSCHEMBL519765tert-Butyl 4-boronobenzoate4-(TERT-BUTOXYCARBONYL)BENZENEBORONIC ACID4-t-butyloxycarbonylphenylboronic acidHY-W012408

Database identifiers

CAS: 850568-54-6
PubChem CID: 2773301
DTXSID: DTXSID60378353

Properties

Computed structural properties

Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 239

Physicochemical properties

Melting point: 100 · 100-106°C
Boiling point: 364.3 · 364.3±44.0 °C(Predicted)
Density: 1.15 · 1.15±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 8.02 · 8.02±0.16(Predicted)
color: White to Almost white
Water Solubility: Slightly soluble in water.
CAS DataBase Reference: 850568 · 850568-54-6
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-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39

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 4 reports by companies from 4 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

hs_code: 2931900090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_note: Harmful
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 1 item

UsesBenzene boronic acid mediated the ortho specific hydroxyalkylation of phenols by aldehydes. The ability of boronic acids to reversibly bind diol functional groups has been utilized for fluorescent detection of saccharides. It can be a effective catalyst for amidation and esterification of carboxylic acids.