2-(4-(Difluoromethoxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

HCID 22032303CAS 887757-48-4

Substructure search Find similar structures

Basic information

Standard SMILES: CC1(C)OB(c2ccc(OC(F)F)cc2)OC1(C)C
InChIKey: BPFSJXBWEVRJFH-UHFFFAOYSA-N
Molecular formula: C13H17BF2O3
Average molar mass: 270.08 g/mol
Monoisotopic mass: 270.12388124

Names & identifiers

Preferred name: 2-(4-(Difluoromethoxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC: 2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
English name: 4-Difluoromethoxyphenylboronic acid pinacol ester
Molecular formula: C13H17BF2O3
Molecular weight: 270.08

Names & synonyms

887757-48-42-(4-(Difluoromethoxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolaneDTXSID50621820RefChem:251859DTXCID40572574848-276-94-DIFLUOROMETHOXYPHENYLBORONIC ACID PINACOL ESTER4-(Difluoromethoxy)phenylboronic acid pinacol esterMFCD09878543SCHEMBL251345AKOS015999402

Show more names

2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-diox...2-(4-(difluoromethoxy)phenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane

1,3,2-DIOXABOROLANE, 2-[4-(DIFLUOROMETHOXY)PHENYL]-4,4,5,5-TETRAMETHYL-4-DifluoromethoxyphenylboronicA861459TQU0316(4-(DIFLUOROMETHOXY)PHENYL)BORONIC ACID PINACOL ESTERXH0445AB53951DS-17696

Database identifiers

CAS: 887757-48-4
PubChem CID: 22032303
DTXSID: DTXSID50621820
EC Number: 848-276-9
Nikkaji: J3.341.355F

Properties

Computed structural properties

Topological polar surface area: 27.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 19
Formal charge: 0
Complexity: 299

Physicochemical properties

Boiling point: 319.3 · 319.3±37.0 °C(Predicted)
Density: 1.13 · 1.13±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Appearance: Light yellow to light brown Solid
InChI: InChI=1S/C13H17BF2O3/c1-12(2)13(3,4)19-14(18-12)9-5-7-10(8-6-9)17-11(15)16/h5-8,11H,1-4H3
InChIKey: BPFSJXBWEVRJFH-UHFFFAOYSA-N
SMILES: O1C(C)(C)C(C)(C)OB1C1=CC=C(OC(F)F)C=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2931900090 · 2931900090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.