3-Fluoro-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoic acid tert-butyl ester
Basic information
- CAS
1980783-92-3- Standard SMILES
CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1- InChIKey
ILYNBDDQSQEGKJ-UHFFFAOYSA-N- Molecular formula
- C17H24BFO4
- Average molar mass
- 322.2 g/mol
- Monoisotopic mass
- 322.1751676
Names & identifiers
- Preferred name
- 3-Fluoro-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoic acid tert-butyl ester
- IUPAC
- tert-butyl 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Names & synonyms
1980783-92-33-Fluoro-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoic acid tert-butyl estertert-butyl 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoateSCHEMBL17981584MFCD30486229AT14596DB-096991CS-0177705EN300-22177439A1-03471tert-butyl 3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Database identifiers
- CAS
1980783-92-3- PubChem CID
- 124201872
- EC Number
- 170-547-9
Properties
Computed structural properties
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 442
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
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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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