2-Bromo-4'-(trifluoromethyl)acetophenone
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Basic information
- CAS
383-53-9- Standard SMILES
O=C(CBr)c1ccc(C(F)(F)F)cc1- InChIKey
HEMROKPXTCOASZ-UHFFFAOYSA-N- Molecular formula
- C9H6BrF3O
- Average molar mass
- 267.04 g/mol
- Monoisotopic mass
- 265.95541157
Names & identifiers
- Preferred name
- 2-Bromo-4'-(trifluoromethyl)acetophenone
- IUPAC
- 2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone
- English name
- 4-(Trifluoromethyl)phenacyl bromide
- Molecular formula
- C9H6BrF3O
- Molecular weight
- 267.04
Names & synonyms
2-Bromo-4'-(trifluoromethyl)acetophenoneRefChem:466358609-544-9383-53-94-(Trifluoromethyl)phenacyl bromide2-bromo-1-[4-(trifluoromethyl)phenyl]ethan-1-one2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone2-bromo-1-(4-(trifluoromethyl)phenyl)ethanoneMFCD001264894-Trifluoromethylphenacyl bromideCHEMBL1053482-Bromo-1-(4-trifluoromethyl-phenyl)-ethanone
Show more names
2-BroMo-4&priMeBUTTPARK 35\01-55methyl 3-cyano-5-nitrobenzoate4-(Trifluoromethyl)phecyl bromide4'-(TRIFLUOROMETHYL)PHENACYL BROMIDE4-(Trifluoromethyl)phenacylbromide97%4-(Trifluoromethyl)phenacyl bromide 97%2-Bromo-4'-(trifluoromethyl)acetophenon
2-bromo-1-(4-(trifluoromethyl)phenyl)ethan-1-oneEthanone, 2-bromo-1-[4-(trifluoromethyl)phenyl]-NSC2773032-bromo-4'-trifluoromethylacetophenoneSCHEMBL2039314-trifluoromethylphenacylbromideDTXSID303137914-trifluoromethyl phenacyl bromide
Database identifiers
- CAS
383-53-9- PubChem CID
- 321979
- DTXSID
DTXSID30313791- ChEMBL
CHEMBL105348- EC Number
- 609-544-9
- Nikkaji
- J1.430.657I
Properties
Computed structural propertiesFilling in
- XLogP
- 3.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 207
Physicochemical properties
- Melting point
- 45 °C · 45 °C
- Boiling point
- 264.2 · 264.2±40.0 °C(Predicted)
- Density
- 1.592 · 1.592±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Yellow to Orange
- InChI
- 1S/C9H6BrF3O/c10-5-8(14)6-1-3-7(4-2-6)9(11,12)13/h1-4H,5H2
- InChIKey
- HEMROKPXTCOASZ-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1ccc(cc1)C(=O)CBr
- CAS DataBase Reference
- 383 · 383-53-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
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 (92.9%): 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 42 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 (92.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 1759
- hs_code
- 29147000
- risk_code
- 34-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- C,Xi
- safety_code
- 26-36/37/39-45-36
- hazard_class
- CORROSIVE
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
174 records
Compound notes
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