Basic information
- CAS
345-92-6- Standard SMILES
O=C(c1ccc(F)cc1)c1ccc(F)cc1- InChIKey
LSQARZALBDFYQZ-UHFFFAOYSA-N- Molecular formula
- C13H8F2O
- Average molar mass
- 218.2 g/mol
- Monoisotopic mass
- 218.05432132
Overview
structure given in first source; a metabolite of flunarizine
Names & identifiers
- Preferred name
- 4,4'-Difluorobenzophenone
- IUPAC
- bis(4-fluorophenyl)methanone
- English name
- Bis(4-fluorophenyl)-methanone
- Molecular formula
- C13H8F2O
- Molecular weight
- 218.2
Names & synonyms
4,4'-Difluorobenzophenone345-92-688BNC11B9CNSC-51800DTXSID30188062RefChem:96245M-3-DFBPDTXCID60110553206-466-3Bis(4-fluorophenyl)methanonebis(4-fluorophenyl)-methanoneMethanone, bis(4-fluorophenyl)-
Show more names
4,4-DIFLUOROBENZOPHENONEBDFDifluorobenzophenone4,4’-difluoro-benzophenonBis(4-fluorophenyl)-4,4' -difluorophenonep-Fluorophenyl ketone-Difluorobenzophenone
Di-p-fluorophenyl ketonep,p'-DifluorobenzophenoneBis(4-fluorophenyl) ketoneMFCD00000353Bis(p-fluorophenyl) ketoneNSC 51800BENZOPHENONE, 4,4'-DIFLUORO-Flunarizine Impurity 7
Database identifiers
- CAS
345-92-6- PubChem CID
- 9582
- DTXSID
DTXSID30188062- UNII
- 88BNC11B9C
- EC Number
- 206-466-3
- Nikkaji
- J42.003D
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 214
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzophenones
PFAS
PFAS -> Other/unspecified
PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds
SpringerMaterials PropertiesDensity
Food Contact SubstancesFCS -> FDA Cumulative Estimated Daily Intake (CEDI)
Physical DescriptionWhite crystalline powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 102 · 102-105 °C (lit.)
- Boiling point
- 137 °C · 137°C (3 torr)
- Density
- 1.2543 · 1.2543 (estimate)
- vapor pressure
- 0.005 Pa · 0.005Pa at 20℃
- Flash point
- 170 · 170-172°C/10mm
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Insoluble in water
- form
- Crystalline Powder
- color
- White to slightly yellow
- Water Solubility
- 8.757 mg/L · 8.757mg/L at 20℃
- BRN
- 516231 · 516231
- InChI
- 1S/C13H8F2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H
- InChIKey
- LSQARZALBDFYQZ-UHFFFAOYSA-N
- SMILES
- Fc1ccc(cc1)C(=O)c2ccc(F)cc2
- LogP
- 3.37 at · 3.37 at 20℃
- CAS DataBase Reference
- 345 · 345-92-6(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 88 BNC11B9C · 88BNC11B9C
- NIST Chemistry Reference
- 4 · 4,4'-Difluorobenzophenone(345-92-6)
- EPA Substance Registry System
- 4 · 4,4'-Difluorobenzophenone (345-92-6)
- UNSPSC Code
- 77101502 · 77101502
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335-H411
- Precautionary statements
- 273 · P273-P301+P312+P330-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,N,Xn
- Risk Statements
- 36 · 36/37/38-51/53-22
- Safety Statements
- 26 · 26-37/39-36-61
- RIDADR
- 3077 · UN 3077 9 / PGIII
- WGK Germany
- 3 · 3
- RTECS
- 685000 · DJ0685000
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29143990 · 29143990
- Storage Class
- 13 · 13 - Non Combustible Solids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (73.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 79 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Methanone, bis(4-fluorophenyl)-
Methanone, bis(4-fluorophenyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Methanone, bis(4-fluorophenyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 27-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5154
4,4'-Difluorobenzophenone: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntravenous LD50 (mouse) = 56 mg/kg; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (73.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DJ0685000
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 29143990
- risk_code
- 36/37/38-51/53-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xi,N,Xn
- safety_code
- 26-37/39-36-61
- hazard_class
- IRRITANT
- Storage Class
- 13 - Non Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335-H411
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P273-P301+P312+P330-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Metabolism/MetabolitesBis(4-fluorophenyl)methanone is a known human metabolite of flunarizine.
Uses & manufacturing
UsesA metabolite of flunarizine. [ChemIDplus] Used to make plastic products; [ExPub: ECHA REACH Registrations]
U.S. Production2022: <50,000 lb
General Manufacturing InformationMethanone, bis(4-fluorophenyl)-: ACTIVE
Applications
Uses4,4′-Difluorobenzophenone has been used in the study of thermal stability, water uptake and proton conductivity of carboxylated, carboxylated/sulfonated, and crosslinked membranes.
General Description4,4′-Difluorobenzophenone is typically used as a starting material for the preparation of polyetheretherketone (PEEK) polymer, a high-temperature thermoplastic, which finds wide use in dentistry as well as in automotive, oil industries, etc.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
134 records
Compound notes
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