3-[2-Chloro-4-(trifluoromethyl)phenoxy]benzoic acid

HCID 91685

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Basic information

CAS: 63734-62-3
Standard SMILES: O=C(O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: ONKRUAQFUNKYAX-UHFFFAOYSA-N
Molecular formula: C14H8ClF3O3
Average molar mass: 316.66 g/mol
Monoisotopic mass: 316.0114063

Names & identifiers

Preferred name: 3-[2-Chloro-4-(trifluoromethyl)phenoxy]benzoic acid
IUPAC: 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid
English name: 3-(2-Chloro-4-trifluoromethylphenoxy)benzoic acid
Molecular formula: C14H8ClF3O3
Molecular weight: 316.66

Names & synonyms

3-(2-Chloro-4-(trifluoromethyl)phenoxy)benzoic acid3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid3-(2-chloro-4-trifluoromethylphenoxy)benzoic acidEINECS 264-433-9UNII-IFR9214DL2IFR9214DL2Benzoic acid, 3-(2-chloro-4-(trifluoromethyl)phenoxy)-Benzoic acid, 3-[2-chloro-4-(trifluoromethyl)phenoxy]-DTXSID40281213-((2-CHLORO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-4-TOLYL)OXY)BENZOIC ACIDRefChem:92167DTXCID008121

Show more names

3-[2-chloro-4-(trifluoromethyl)phenoxy]-benzoicaci3-(2-chloro-4-(trifluoromethyl)phenoxy)-benzoicacibenzoicacid,3-(2-chloro-4-(trifluoromethyl)phenoxy)-

3-((2-CHLORO-ALPHA,ALPHA,ALPHA-TRIFLUORO-4-TOLYL)OXY)BENZOIC ACID264-433-963734-62-3MFCD01762544C14H8ClF3O3SCHEMBL3791436SCHEMBL30278570AKOS015960893

Database identifiers

CAS: 63734-62-3
PubChem CID: 91685
DTXSID: DTXSID4028121
UNII: IFR9214DL2
EC Number: 264-433-9
Nikkaji: J286.546G

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 21
Formal charge: 0
Complexity: 375

Physicochemical properties

Boiling point: 374 · 374.0±42.0 °C(Predicted)
Density: 1.4411 · 1.4411 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 3.92 · 3.92±0.10(Predicted)
Appearance: White to off-white Solid
Henry's Law Constant: 6.4 · 6.4×102 mol/(m3Pa) at 25℃, Zhang et al. (2010)
FDA UNII: 9214 DL2 · IFR9214DL2
EPA Substance Registry System: 3 · Benzoic acid, 3-[2-chloro-4-(trifluoromethyl)phenoxy]- (63734-62-3)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
TSCA: TSCA listed

Safety & regulation

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses3-(2-Chloro-4-(trifluoromethyl)phenoxy)benzoic acid can be used in the optimisation study of the aromatic nitration reaction process. Taking the nitration of 3-(2-Chloro-4-(trifluoromethyl)phenoxy)benzoic acid as an example, a continuous-flow mixed-acid aromatic nitration process was developed within a droplet-type microreactor. The effects of key operating parameters were systematically characterised. This process lays the foundation for subsequent production of acifluorfen.