4-Fluoro-4'-(phenylethynyl)benzophenone

HCID 4095657

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 153354-46-2
Standard SMILES: O=C(c1ccc(F)cc1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: SKWWXACONTVUHM-UHFFFAOYSA-N
Molecular formula: C21H13FO
Average molar mass: 300.3 g/mol
Monoisotopic mass: 300.09504326

Names & identifiers

Preferred name: 4-Fluoro-4'-(phenylethynyl)benzophenone
IUPAC: (4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone
English name: 4-Fluoro-4'-(phenylethynyl)benzophenone&
Molecular formula: C21H13FO
Molecular weight: 300.33

Names & synonyms

153354-46-24-Fluoro-4'-(phenylethynyl)benzophenoneDTXSID90399258RefChem:523248DTXCID80350116624-285-1(4-Fluorophenyl)(4-(phenylethynyl)phenyl)methanone(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone4-Fluoro-4/'-(phenylethynyl)benzophenone4-Fluoro-4 inverted exclamation marka-(phenylethynyl)benzophenone(4-fluorophenyl)[4-(phenylethynyl)phenyl]methanoneSCHEMBL1746493

Show more names

4-Fluoro-4'-(phenylethynyl)benzophenone 97%Methanone, (4-fluorophenyl)[4-(2-phenylethynyl)phenyl]-

SKWWXACONTVUHM-UHFFFAOYSA-NMFCD00274292STK3310804-fluoro-4'-phenylethynyibenzophenone4-fluoro-4'-phenylethynylbenzophenone4-phenylethynyl-4'-fluorobenzophenoneAKOS0054387374-Fluoro-4?-(phenylethynyl)benzophenone

Database identifiers

CAS: 153354-46-2
PubChem CID: 4095657
DTXSID: DTXSID90399258
EC Number: 624-285-1
Nikkaji: J643.110K

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 23
Formal charge: 0
Complexity: 449

Physicochemical properties

Melting point: 151 · 151-153 °C (lit.)
Boiling point: 457.2 · 457.2±30.0 °C(Predicted)
Density: 1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.: Store at room temperature
Appearance: White to off-white Solid
InChI: 1S/C21H13FO/c22-20-14-12-19(13-15-20)21(23)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-15H
InChIKey: SKWWXACONTVUHM-UHFFFAOYSA-N
SMILES: Fc1ccc(cc1)C(=O)c2ccc(cc2)C#Cc3ccccc3
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 280 · P280
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 36
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H312-H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Precautionary statements: P280