2,6-Bis(trifluoromethyl)benzeneboronic acid
Basic information
- CAS
681812-07-7- Standard SMILES
OB(O)c1c(C(F)(F)F)cccc1C(F)(F)F- InChIKey
WAMPGNNEOZGBHR-UHFFFAOYSA-N- Molecular formula
- C8H5BF6O2
- Average molar mass
- 257.93 g/mol
- Monoisotopic mass
- 258.0286785
Names & identifiers
- Preferred name
- 2,6-Bis(trifluoromethyl)benzeneboronic acid
- IUPAC
- [2,6-bis(trifluoromethyl)phenyl]boronic acid
- English name
- 2,6-Bis(trifluoromethyl)benzeneboronic acid
- Molecular formula
- C8H5BF6O2
- Molecular weight
- 257.93
Names & synonyms
2,6-Bis(trifluoromethyl)benzeneboronic acidRefChem:445239640-512-7681812-07-7(2,6-Bis(trifluoromethyl)phenyl)boronic acid2,6-Bis(trifluoromethyl)phenylboronic acid[2,6-bis(trifluoromethyl)phenyl]boronic AcidMFCD04039321Boronic acid, [2,6-bis(trifluoromethyl)phenyl]-SCHEMBL3783762DTXSID10382526WAMPGNNEOZGBHR-UHFFFAOYSA-N
Show more names
2,6-DITRIFLUOROMETHYLPHENYL BORONIC ACIDBoronic acid, B-[2,6-bis(trifluoromethyl)phenyl]-
AC1052SBB101933AKOS005254947AB17340PS-94762,6-Bis(trifluoromethyl)phenylboronicacidSY0236422,6-Bis-(trifluoromethyl)benzeneboronic acid
Database identifiers
- CAS
681812-07-7- PubChem CID
- 2783239
- DTXSID
DTXSID10382526- EC Number
- 640-512-7
- Nikkaji
- J2.587.054I
Properties
Computed structural properties
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 242
Physicochemical properties
- Melting point
- 168 · 168-171
- Boiling point
- 258.3 · 258.3±50.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- solid
- pka
- 7.69 · 7.69±0.58(Predicted)
- color
- Slightly yellow
- Water Solubility
- Insoluble in water.
- InChI
- 1S/C8H5BF6O2/c10-7(11,12)4-2-1-3-5(8(13,14)15)6(4)9(16)17/h1-3,16-17H
- InChIKey
- WAMPGNNEOZGBHR-UHFFFAOYSA-N
- SMILES
- OB(O)c1c(cccc1C(F)(F)F)C(F)(F)F
- UNSPSC Code
- 12352106 · 12352106
- 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
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
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 6 reports by companies from 2 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
- WGK 3
- hs_code
- 2931900090
- risk_code
- 36/37/38-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses2,6-Bis(trifluoromethyl)benzeneboronic acid is used as pharmaceutical intermediate.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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