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Home> Encyclopedia >Pharmaceutical Intermediates>Others>Organic Intermediate
Bis(4-fluorophenyl)-methanone structure
Bis(4-fluorophenyl)-methanone structure

Bis(4-fluorophenyl)-methanone

Iupac Name:bis(4-fluorophenyl)methanone
CAS No.: 345-92-6
Molecular Weight:218.198826
Modify Date.: 2022-11-29 10:40
Introduction:

white to slightly yellow crystalline powder

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1. Names and Identifiers
1.1 Name
Bis(4-fluorophenyl)-methanone
1.2 Synonyms

4,4′-Difluorobenzophenone 4,4′-Difluorodiphenyl ketone 4,4′-Difluorodiphenylmethanone 4,4-DIFLUOROBENZOPHENONE Benzophenone, 4,4′-difluoro- Benzophenone, 4,4'-difluoro- Bis(4-fluorophenyl) ketone bis(4-fluorophenyl)-methanon Bis(4-fluorophenyl)methanone Bis(p-fluorophenyl) ketone bis(p-fluorophenyl)ketone Di-p-fluorophenyl ketone Methanone, bis(4-fluorophenyl)- NSC 51800 p,p′-Difluorobenzophenone

1.3 CAS No.
345-92-6
1.4 CID
9582
1.5 EINECS(EC#)
206-466-3
1.6 Molecular Formula
C13H8F2O (isomer)
1.7 Inchi
InChI=1S/C13H8F2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H
1.8 InChkey
LSQARZALBDFYQZ-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)F)F
1.10 Isomers Smiles
C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)F)F
2. Properties
2.1 Density
1.239
2.1 Melting point
106-109℃
2.1 Boiling point
137℃ (3 torr)
2.1 Refractive index
1.544
2.1 Flash Point
118.4°C
2.1 PSA
17.07000
2.1 logP
3.19580
2.1 Appearance
White to off-white solid.
2.2 Storage
Ambient temperatures.
2.3 Chemical Properties
white to slightly yellow crystalline powder
2.4 Color/Form
White to slightly yellow
2.5 Water Solubility
Insoluble
2.6 Stability
Stable under normal temperatures and pressures.
2.7 StorageTemp
Store in a cool, dry place. Keep container closed when not in use.
3. Safety and Handling
3.1 Hazard Codes
Xi
3.1 Risk Statements
R36/37/38
3.1 Safety Statements
S26;S37/39
3.1 Packing Group
I; II; III
3.1 Hazard Class
IRRITANT
3.1 Hazard Declaration
H302-H315-H319-H335-H411
3.1 RIDADR
UN 3077 9 / PGIII
3.1 Caution Statement
P261-P273-P305 + P351 + P338
3.1 WGK Germany
3
3.1 RTECS
DJ0685000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Other Information
8.0 Metabolism
Bis(4-fluorophenyl)methanone is a known human metabolite of flunarizine.
8.1 Mesh Entry Terms
4,4'-difluorobenzophenone
9. Computational chemical data
  • Molecular Weight: 218.198826g/mol
  • Molecular Formula: C13H8F2O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 218.05432120
  • Monoisotopic Mass: 218.05432120
  • Complexity: 214
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 17.1
  • Heavy Atom Count: 16
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBwIYAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGwAAAAAADASAmAgwAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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