4,4,5,5-Tetramethyl-2-(4-trifluoromethanesulfonylphenyl)-1,3,2-dioxaborolane

HCID 67397367

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 648904-89-6
Standard SMILES: CC1(C)OB(c2ccc(S(=O)(=O)C(F)(F)F)cc2)OC1(C)C
InChIKey: SGJLAYCQVDMZOM-UHFFFAOYSA-N
Molecular formula: C13H16BF3O4S
Average molar mass: 336.1 g/mol
Monoisotopic mass: 336.0814448

Names & identifiers

Preferred name: 4,4,5,5-Tetramethyl-2-(4-trifluoromethanesulfonylphenyl)-1,3,2-dioxaborolane
IUPAC: 4,4,5,5-tetramethyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1,3,2-dioxaborolane
English name: 4,4,5,5-Tetramethyl-2-(4-((trifluoromethyl)sulfonyl)phenyl)-1,3,2-dioxaborolane
Molecular formula: C13H16BF3O4S
Molecular weight: 336.13

Names & synonyms

4,4,5,5-Tetramethyl-2-(4-((trifluoromethyl)sulfonyl)phenyl)-1,3,2-dioxaborolane4,4,5,5-tetramethyl-2-(4-trifluoromethanesulfonylphenyl)-1,3,2-dioxaborolane4,4,5,5-Tetramethyl-2-[4-[(trifluoromethyl)sulfonyl]phenyl]-1,3,2-dioxaborolaneRefChem:507150857-548-6648904-89-62-(4-TRIFLUOROMETHANESULFONYL-PHENYL)-4,4,5,5-TETRAMETHYL-[1,3,2] DIOXABOROLANE4,4,5,5-tetramethyl-2-[4-(trifluoromethylsulfonyl)phenyl]-1,3,2-dioxaborolaneMFCD28969495C13H16BF3O4SSCHEMBL2411475DTXSID801135365

Show more names

1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2-[4-[(trifluoromethyl)sulfonyl]phenyl]-

YAB90489HS-9069NCGC00662621-01DB-152969CS-0109764D76925EN300-2010530F617358

Database identifiers

CAS: 648904-89-6
PubChem CID: 67397367
DTXSID: DTXSID801135365
EC Number: 857-548-6

Properties

Computed structural properties

Topological polar surface area: 61 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 22
Formal charge: 0
Complexity: 500

Physicochemical properties

Boiling point: 383.9 · 383.9±42.0 °C(Predicted)
Density: 1.31 · 1.31±0.1 g/cm3(Predicted)
storage temp.: Store at room temperature
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H302-H319
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H315-H302-H319
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362