Basic information
- CAS
62679-61-2- Standard SMILES
O=C(CC(=O)C(F)F)c1ccccc1- InChIKey
JTIPWONXTZMDOK-UHFFFAOYSA-N- Molecular formula
- C10H8F2O2
- Average molar mass
- 198.17 g/mol
- Monoisotopic mass
- 198.04923582
Names & identifiers
- Preferred name
- 4,4-Difluoro-1-phenylbutane-1,3-dione
- IUPAC
- 4,4-difluoro-1-phenylbutane-1,3-dione
- English name
- 4,4-DIFLUORO-1-PHENYL-1,3-BUTANEDIONE
- Molecular formula
- C10H8F2O2
- Molecular weight
- 198.17
Names & synonyms
4,4-difluoro-1-phenylbutane-1,3-dione62679-61-2DTXSID70378940RefChem:284941DTXCID20329967670-672-34,4-Difluoro-1-phenyl-1,3-butanedione1-Phenyl-4,4-difluorobutane-1,3-dioneMFCD021812013-benzoyl-1,1-difluoroacetoneSCHEMBL1953538SBB020684
Show more names
AKOS B010045AKOS MSC-0348ART-CHEM-BB B0100454,4-DIFLUORO-1-PHENYL-1,3-BUTADIONE4,4-Difluoro-1-phenylbutan-1,3-dione1,3-Butanedione, 4,4-difluoro-1-phenyl-
STK312883AKOS000308561AS-63468SY0631754,4-difluoro-1-phenyl-butane-1,3-dioneCS-0224054ST45092027EN300-117629
Database identifiers
- CAS
62679-61-2- PubChem CID
- 2774205
- DTXSID
DTXSID70378940- EC Number
- 670-672-3
- Nikkaji
- J2.098.990D
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Melting point
- 47 · 47-51 °C (lit.)
- Boiling point
- 242 °C · 242 °C
- Density
- 1.22 · 1.220±0.06 g/cm3(Predicted)
- Flash point
- 230 °F · >230 °F
- pka
- 6.62 · 6.62±0.23(Predicted)
- form
- solid
- InChI
- 1S/C10H8F2O2/c11-10(12)9(14)6-8(13)7-4-2-1-3-5-7/h1-5,10H,6H2
- InChIKey
- JTIPWONXTZMDOK-UHFFFAOYSA-N
- SMILES
- FC(F)C(=O)CC(=O)c1ccccc1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
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 (100%): 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 2 reports by companies from 2 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. 2A (100%)；STOT SE 3 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29147000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
Chemistry & industry
Applications
Uses4,4-Difluoro-1-phenyl-1,3-butanedione (DPBD) may be used as a ligand to form the following metal complexes: Eu(DPBD)3·H2OEu(DPBD)3·biq (biq= 2,2-biquinoline)Eu(DPBD)3·phen (phen= 1,10-phenanthroline)Eu(DPBD)3·neo (neo= neocuproine)Eu(DPBD)3·bipy (bipy= 2,2-bipyridyl)Gd(DPBD)3·(H2O)2
General Description4,4-Difluoro-1-phenyl-1,3-butanedione (DFPB) is a fluorinated β-diketone ligand that can be prepared by reacting acetophenone with methyl-difluoroacetate.
Suppliers26 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
常州新氟化学有限公司13275212658 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海宣月科技有限公司15216675652 · [email protected]
上海敏寒医药科技有限公司17612188245 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Related reactions
8 records
Compound notes
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