CAS 579-39-5 4,4'-Difluorobenzil (HCID 123072)

Names & identifiers

Preferred name: 4,4'-Difluorobenzil
IUPAC: 1,2-bis(4-fluorophenyl)ethane-1,2-dione
English name: 4,4'-Difluorobenzil
Molecular formula: C14H8F2O2
Molecular weight: 246.21

Names & synonyms

4,4'-DifluorobenzilRefChem:506643628-355-2579-39-51,2-bis(4-fluorophenyl)ethane-1,2-dione4,4'-DifluorodibenzoylEthanedione, bis(4-fluorophenyl)-difluorobenzilMFCD00134541bis(4-fluorophenyl)ethane-1,2-dione1,2-Bis(4-fluorophenyl)-1,2-ethanedione4,4'-Difluorobenzil, 98%

Show more names

4,4'-FLUOROBENZILp,p'-Difluorobenzil4,4'- difluorobenzoyl4,4'-Difluorobenzil>4,4'-DIFLUOROBIBENZOYL4,4'-Difluorobenzil,99%4,4'-Difluorobenzil, 98+%BIS(P-FLUOROPHENYL)ETHANEDIONE

CHEMBL192410AKOS001076199D22921,2-Bis(4-fluorophenyl)-1,2-ethanedione #4,4 inverted exclamation mark -Difluorobenzil4,4'-Difluorobibenzoyl4,4'difluorobenzilBenzil-based compound, 8

Database identifiers

CAS: 579-39-5
PubChem CID: 123072
DTXSID: DTXSID3060374
ChEMBL: CHEMBL192410
EC Number: 628-355-2
Nikkaji: J534.077B

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 282

Physicochemical properties

Melting point: 120 · 120-122 °C (lit.)
Boiling point: 370.2 · 370.2±27.0 °C(Predicted)
Density: 1.3163 · 1.3163 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: Light orange to Yellow to Green
Water Solubility: Soluble in water.
BRN: 1971736 · 1971736
InChI: InChI=1S/C14H8F2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
InChIKey: BRKULQOUSCHDGS-UHFFFAOYSA-N
SMILES: C(C1=CC=C(F)C=C1)(=O)C(C1=CC=C(F)C=C1)=O
CAS DataBase Reference: 579 · 579-39-5(CAS DataBase Reference)
EPA Substance Registry System: Ethanedione, bis(4-fluorophenyl)- (579-39-5)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 29147000 · 29147000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

4,4'-Difluorobenzil: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29147000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,2-Ethanedione, 1,2-bis(4-fluorophenyl)-: ACTIVE

Applications · 2 items

Uses4,4′-Difluorobenzil is suitable for use in the preparation of 2,3-bis(4-fluorophenyl)thieno[3,4-b]pyrazine. It may be used in the synthesis of following:poly(ether-α-diketone)s, via nucleophilic substitution reaction with bisphenol A4,4′-difluoro-2,3-diphenylpyrazine (DPPF) and 4,4′-difluoro-5-methyl 2,3-diphenylpyrazine (MDPPF), via direct condensation with ethylenediamine and 1,2-diaminopropane, respectively2,3-bis(4-fluorophenyl)quinoxaline, via direct condensation with 1,2-phenylenediamine

General Description4,4′-Difluorobenzil is a benzil derivative. Its reaction with benzylurea and phenethylurea has been investigated. It is reported to undergo condensation with Fe2(SH)2(CO)6 to afford the adduct Fe2[S2C2(OH)2(C6H4-4-F)2](CO)6.