4-(Trifluoromethyl)benzophenone

HCID 69767

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 728-86-9
Standard SMILES: O=C(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: OHTYZZYAMUVKQS-UHFFFAOYSA-N
Molecular formula: C14H9F3O
Average molar mass: 250.21 g/mol
Monoisotopic mass: 250.06054957

Names & identifiers

Preferred name: 4-(Trifluoromethyl)benzophenone
IUPAC: phenyl-[4-(trifluoromethyl)phenyl]methanone
English name: 4-(Trifluoromethyl)benzophenone
Molecular formula: C14H9F3O
Molecular weight: 250.22

Names & synonyms

4-(Trifluoromethyl)benzophenone728-86-94'-TrifluoromethylbenzophenoneEINECS 211-974-3DTXSID10223122NSC 88328RefChem:517136DTXCID10145613211-974-3phenyl-[4-(trifluoromethyl)phenyl]methanone4-TrifluoromethylbenzophenonePhenyl[4-(trifluoromethyl)phenyl]methanone

Show more names

11β-HSD1-IN-7Phenyl(4-(trifluoromethyl)P-TRIFLUOROMETHYL BENZOPHENONE4-(Trifluoromethyl)benzophenone97%4-(TRIFLUOROMETHYL)BENZOPHENONE 97%4-(Trifluoromethyl)benzophenone, 98+%Phenyl[4-(trifluoromethyl)phenyl] ketone

phenyl(4-(trifluoromethyl)phenyl)methanoneMFCD00000400Methanone, phenyl[4-(trifluoromethyl)phenyl]-p-Trifluoromethylbenzophenone11|A-HSD1-IN-7SCHEMBL1781341A837654AB-131/40897209

Database identifiers

CAS: 728-86-9
PubChem CID: 69767
DTXSID: DTXSID10223122
EC Number: 211-974-3
Nikkaji: J193.099K

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 284

Physicochemical properties

Melting point: 114 · 114-116 °C(lit.)
Boiling point: 309.2 · 309.2±42.0 °C(Predicted)
Density: 1.2778 · 1.2778 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Solid
color: Off-white to beige
BRN: 1879572 · 1879572
InChI: InChI=1S/C14H9F3O/c15-14(16,17)12-8-6-11(7-9-12)13(18)10-4-2-1-3-5-10/h1-9H
InChIKey: OHTYZZYAMUVKQS-UHFFFAOYSA-N
SMILES: C(C1=CC=CC=C1)(C1=CC=C(C(F)(F)F)C=C1)=O
CAS DataBase Reference: 728 · 728-86-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 g-P305+P351+P338 · P280g-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39-24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29147000 · 29147000

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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29147000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39-24/25
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P280g-P305+P351+P338

Chemistry & industry

Applications

Uses11β-HSD1-IN-7 (compound c10a) is a 11β HSD1 inhibitor with an IC50 value of 1.9 μM for human 11β HSD1. 11β-HSD1-IN-7 can be used for the research of diabetes and cognitive decline[1].