4-(Trifluoromethyl)benzamide

HCID 74684CAS 1891-90-3

Substructure search Find similar structures

Basic information

Standard SMILES: NC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: WEJHBEDHLLBJFW-UHFFFAOYSA-N
Molecular formula: C8H6F3NO
Average molar mass: 189.13 g/mol
Monoisotopic mass: 189.04014847

Names & identifiers

Preferred name: 4-(Trifluoromethyl)benzamide
IUPAC: 4-(trifluoromethyl)benzamide
English name: 4-(Trifluoromethyl)benzamide
Molecular formula: C8H6F3NO
Molecular weight: 189.13

Names & synonyms

4-(Trifluoromethyl)benzamide1891-90-3p-(Trifluoromethyl)benzamideCTD99SHH2SNSC-160490Para-(trifluoromethyl)benzamideDTXSID70172304RefChem:97587DTXCID9094795217-571-9Benzamide, 4-(trifluoromethyl)-P-TRIFLUOROMETHYLBENZAMIDE

Show more names

TIMTEC-BB SBB0023314-Carbamoylbenzotrifluorideà,à,à-trifluoro-p-toluamideN-(4-Trifluoromethyl)benzamide4-(Trifluoromethyl)benzamide99%4-(TRIFLUOROMETHYL)BENZAMIDE 99%4-(Trifluoromethyl)benzamide, 98+%

MFCD000079984-trifluoromethylbenzamide4-trifluoromethyl-benzamideSCHEMBL171651NSC160490CS-W015961SY035534Para-(trif

Database identifiers

CAS: 1891-90-3
PubChem CID: 74684
DTXSID: DTXSID70172304
ChEMBL: CHEMBL4065573
UNII: CTD99SHH2S
EC Number: 217-571-9
Nikkaji: J199.715G

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 43.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 194

Experimental & physicochemical properties

LogP1.71

Physicochemical properties

Melting point: 184 · 184-186 °C(lit.)
Boiling point: 254.2 · 254.2±40.0 °C(Predicted)
Density: 1.3305 · 1.3305 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 15.36 · 15.36±0.50(Predicted)
color: White to Almost white
BRN: 2098929 · 2098929
CAS DataBase Reference: 1891 · 1891-90-3(CAS DataBase Reference)
FDA UNII: 99 SHH2S · CTD99SHH2S
NIST Chemistry Reference: 4 · 4-CF3-C6H4CONH2(1891-90-3)
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 · 26-36-37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2924297099 · 2924297099

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.