Basic information
- CAS
403-29-2- Standard SMILES
O=C(CBr)c1ccc(F)cc1- InChIKey
ZJFWCELATJMDNO-UHFFFAOYSA-N- Molecular formula
- C8H6BrFO
- Average molar mass
- 217.03 g/mol
- Monoisotopic mass
- 215.95860513
Names & identifiers
- Preferred name
- 2-Bromo-1-(4-fluorophenyl)ethan-1-one
- IUPAC
- 2-bromo-1-(4-fluorophenyl)ethanone
- English name
- 2-Bromo-4'-fluoroacetophenone
- Molecular formula
- C8H6BrFO
- Molecular weight
- 217.04
Names & synonyms
2-Bromo-1-(4-fluorophenyl)ethan-1-oneEINECS 206-955-1DTXSID20193307NSC 88343RefChem:465957DTXCID90115798206-955-1403-29-22-Bromo-4'-fluoroacetophenone2-Bromo-1-(4-fluorophenyl)ethanonep-Fluorophenacyl bromideEthanone, 2-bromo-1-(4-fluorophenyl)-
Show more names
4-FLUOROPHENACYL BROMIDE2-Bromo-4'-fLVonoprazan-032AKOS BBS-00003857BUTTPARK 41\03-58TIMTEC-BB SBB006561TAK438 Impurity 101TAK438 Impurity 102
MFCD000408304-fluorophenacylbromideBromo-4-fluoroacetophenoneVonoprazan Impurity 102N3PVV2GVQ8CHEMBL317046Acetophenone, 2-bromo-4'-fluoro-NSC-88343
Database identifiers
- CAS
403-29-2- PubChem CID
- 96749
- DTXSID
DTXSID20193307- ChEMBL
CHEMBL317046- UNII
- N3PVV2GVQ8
- EC Number
- 206-955-1
- Nikkaji
- J213.657K
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 141
Physicochemical properties
- Melting point
- 47 · 47-49 °C(lit.)
- Boiling point
- 150 °C12 · 150 °C12 mm Hg(lit.)
- Density
- 1.5728 · 1.5728 (rough estimate)
- refractive index
- 1.545 · 1.5450 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- Soluble in methanol.
- form
- Powder
- color
- White to brownish-yellow to light grey
- Sensitive
- Lachrymatory
- BRN
- 637863 · 637863
- InChI
- 1S/C8H6BrFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
- InChIKey
- ZJFWCELATJMDNO-UHFFFAOYSA-N
- SMILES
- Fc1ccc(cc1)C(=O)CBr
- CAS DataBase Reference
- 403 · 403-29-2(CAS DataBase Reference)
- FDA UNII
- 3 PVV2GVQ8 · N3PVV2GVQ8
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (91.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1C (91.7%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29147000
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xi
- hazard_note
- Corrosive/Lachrymatory/Keep Cold
- safety_code
- 26-36/37/39-45-27
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Applications
Uses2-Bromo-4'-fluoroacetophenone is used as an organic chemical synthesis intermediate.
Uses2-Bromo-4’fluoroacetophenone is a intermediate in the synthetic preparation of competitive inhibitors of aromatase.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
297 records
Compound notes
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