1-(2,6-Difluorophenyl)ethan-1-one
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Basic information
- CAS
13670-99-0- Standard SMILES
CC(=O)c1c(F)cccc1F- InChIKey
VGIIILXIQLXVLC-UHFFFAOYSA-N- Molecular formula
- C8H6F2O
- Average molar mass
- 156.13 g/mol
- Monoisotopic mass
- 156.03867113
Names & identifiers
- Preferred name
- 1-(2,6-Difluorophenyl)ethan-1-one
- IUPAC
- 1-(2,6-difluorophenyl)ethanone
- English name
- 1-(2,6-Difluorophenyl)ethan-1-one
- Molecular formula
- C8H6F2O
- Molecular weight
- 156.13
Names & synonyms
13670-99-01-(2,6-Difluorophenyl)ethanone1-(2,6-Difluorophenyl)ethan-1-oneEINECS 237-151-9DTXSID10159891RefChem:420669DTXCID3082382237-151-92',6'-Difluoroacetophenone2,6-DifluoroacetophenoneEthanone, 1-(2,6-difluorophenyl)-MFCD00000328
Show more names
TIMTEC-BB SBB0066862',6'-Difluoroacetophenone>2',6'-Difluoroacetophenone98%2',6'-Difluoroacetophenone 98%Benzamide,4-(1,4-dimethylethyl)-
Acetophenone, 2',6'-difluoro-1-acetyl-2,6-difluorobenzene2`,6`-Difluoroacetophenone2',6'-difluoro acetophenoneSCHEMBL167447SCHEMBL20956592',6'-Difluoroacetophenone, 97%1-(2,6-Difluoro-phenyl)-ethanone
Database identifiers
- CAS
13670-99-0- PubChem CID
- 83643
- DTXSID
DTXSID10159891- EC Number
- 237-151-9
- Nikkaji
- J149.979C
Properties
Computed structural propertiesFilling in
- XLogP
- 1.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Melting point
- 52 · 52-55°C
- Boiling point
- 76 · 76-79 °C15 mm Hg(lit.)
- Density
- 1.197 g/mL · 1.197 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.48(lit.)
- Flash point
- 170 °F · 170 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Liquid
- Specific Gravity
- 1.197 · 1.197
- color
- Clear colorless to slightly yellow
- Water Solubility
- Slightly soluble in water.
- BRN
- 2046068 · 2046068
- InChI
- InChI=1S/C8H6F2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3
- InChIKey
- VGIIILXIQLXVLC-UHFFFAOYSA-N
- SMILES
- C1C(F)=C(C(=O)C)C(F)=CC=1
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]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29147000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
Chemistry & industry
Applications
Uses2,6-Difluoroacetophenone was used in the synthesis of 2-amino-4-alkyl- and 2-amino-4-arylquinazolines.
General Description2′,6′-Difluoroacetophenone undergoes ruthenium-catalyzed phenylation with phenylboronate via carbon-fluorine bond cleavage to yield 2′,6′-diphenylacetophenone.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
47 records
Compound notes
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