Basic information
- CAS
143418-49-9- Standard SMILES
OB(O)c1cc(F)c(F)c(F)c1- InChIKey
UHDDEIOYXFXNNJ-UHFFFAOYSA-N- Molecular formula
- C6H4BF3O2
- Average molar mass
- 175.9 g/mol
- Monoisotopic mass
- 176.02564443
Names & identifiers
- Preferred name
- (3,4,5-Trifluorophenyl)boronic Acid (contains varying amounts of Anhydride)
- IUPAC
- (3,4,5-trifluorophenyl)boronic acid
- English name
- 3,4,5-Trifluorophenylboronic acid
- Molecular formula
- C6H4BF3O2
- Molecular weight
- 175.9
Names & synonyms
(3,4,5-trifluorophenyl)boronic Acid(3,4,5-Trifluorophenyl)boronic Acid (contains varying amounts of Anhydride)RefChem:399269604-355-83,4,5-Trifluorophenylboronic acid143418-49-93,4,5-Trifluorobenzeneboronic Acid3,4,5-Trifluorophenyl boronic acidMFCD02093069C6H4BF3O2Boronic acid, (3,4,5-trifluorophenyl)-BORONIC ACID, B-(3,4,5-TRIFLUOROPHENYL)-
Show more names
AKOS BRN-0138CAS:143418-49-93,4,5-Trifluoropheny3,4,5-trifluoroborate5-Trifluorophenylboronic acid3,4,5-three fluorophenyl borate3,4,5-Trifluophenylboronic acid3,4,5-Trifluorophenylboronic Aicd
3,4,5-TrifluorophenylboronicacidEC 604-355-8647DUL2RLNSCHEMBL177479orb2940038DTXSID603704383,4,5-Trifluorphenylboronic acidCS-D1006
Database identifiers
Properties
Computed structural properties
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 146
Physicochemical properties
- Melting point
- 290 · 290-295 °C (lit.)
- Boiling point
- 263.6 · 263.6±50.0 °C(Predicted)
- Density
- 1 · 1,087g/cm
- refractive index
- 1 · 1,423-1,425
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- 18.43 g/l · 18.43g/l
- form
- Powder
- pka
- 6.54 · 6.54±0.11(Predicted)
- color
- Tan
- BRN
- 7371914 · 7371914
- InChI
- InChI=1S/C6H4BF3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H
- InChIKey
- UHDDEIOYXFXNNJ-UHFFFAOYSA-N
- SMILES
- B(C1=CC(F)=C(F)C(F)=C1)(O)O
- CAS DataBase Reference
- 143418 · 143418-49-9(CAS DataBase Reference)
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 22 · NA.22
- Symbol(GHS)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (93.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 116 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 11-10-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/4820
Hazard Classes and CategoriesAcute Tox. 4 (93.1%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- ridadr
- 3077
- hs_code
- 29163990
- risk_code
- 51/53-36-22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- N-Xn,Xi
- safety_code
- 61-26-37/39-36
- hazard_class
- IRRITANT
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302-H319-H411
- REACH Registrations
- Active
Chemistry & industry
Applications
UsesReactant involved in: • Preparation of phenylboronic catechol esters and determination of Lewis acidity • Synthesis of benzopyranone derivatives as GABAA receptor modulators • Synthesis of multisubstituted olefins and conjugate dienes • Suzuki cross-coupling reactions • Preparation of fluorinated aromatic poly(ether-amide)s
Description3,4,5-Trifluorophenylboronic acid is an arylboronic acid compound used in organic synthesis and as a reaction reagent. It can be used as a catalyst to catalyse the direct amidation of amino acid derivatives and the direct polycondensation of carboxylic acids and amines; it can also be used in the formation of new 1:1 co-crystals with urea C6H4BF3O2-CH4N2O components.
Usessuzuki reaction
UsesReactant involved in:Preparation of phenylboronic catechol esters and determination of Lewis aciditySynthesis of benzopyranone derivatives as GABAA receptor modulatorsSynthesis of multisubstituted olefins and conjugate dienesSuzuki cross-coupling reactionsPreparation of fluorinated aromatic poly(ether-amide)s
UsesIntermediates of Liquid Crystals
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
Related reactions
48 records
Compound notes
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