CAS 226396-32-3 2,3,4-Trifluorobenzeneboronic acid (HCID 2783280)

Substructure search Find similar structures

Basic information

CAS: 226396-32-3
Standard SMILES: OB(O)c1ccc(F)c(F)c1F
InChIKey: CLGIPVVEERQWSQ-UHFFFAOYSA-N
Molecular formula: C6H4BF3O2
Average molar mass: 175.9 g/mol
Monoisotopic mass: 176.02564443

Names & identifiers

Preferred name: 2,3,4-Trifluorobenzeneboronic acid
IUPAC: (2,3,4-trifluorophenyl)boronic acid
English name: 2,3,4-Trifluorophenylboronic acid
Molecular formula: C6H4BF3O2
Molecular weight: 175.9

Names & synonyms

2,3,4-Trifluorobenzeneboronic AcidRefChem:441728672-604-82,3,4-Trifluorophenylboronic acid226396-32-3(2,3,4-trifluorophenyl)boronic AcidMFCD01863168Boronic acid, (2,3,4-trifluorophenyl)-trifluorophenylboronic acidSCHEMBL598832,3,4-trifluoro-phenylboronic acid(2,3,4-trifluorophenyl) boronic acid

Show more names

2-CHLORO-4-(TRIFLUOROMETHYL)BENZENEBORONIC ACIDAKOS BRN-0482AKOS BRN-0574RARECHEM AH PB 01224-TRIFLUOROPHENYLBORONIC ACID2,3,4-Trifluorphenylboronic acid2,3,4-Trifluorophenylboronic Aicd

EN300-7614814,5,6-TRIFLUOROPHENYLBORONIC ACIDA4840FT-0644061SCHEMBL29465762o,m,p-trifluorophenylboronic acidDTXSID603825562,3,4-TrifluorobenzeneboronicAcid

Database identifiers

CAS: 226396-32-3
PubChem CID: 2783280
DTXSID: DTXSID60382556
EC Number: 672-604-8
Nikkaji: J2.118.334B

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 229 · 229-235 °C(lit.)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
color: white
CAS DataBase Reference: 226396 · 226396-32-3(CAS DataBase Reference)
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
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-36
Safety Statements: 26 · 26-36/37/39-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29319090 · 29319090

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 7 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

wgk: 3
hs_code: 29319090
risk_code: 36/37/38-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-36
hazard_class: IRRITANT
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