4-Fluoro-3-(trifluoromethyl)benzoic acid

HCID 522268

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Basic information

CAS: 67515-55-3
Standard SMILES: O=C(O)c1ccc(F)c(C(F)(F)F)c1
InChIKey: WZBPZYCJUADXRS-UHFFFAOYSA-N
Molecular formula: C8H4F4O2
Average molar mass: 208.11 g/mol
Monoisotopic mass: 208.01474201

Names & identifiers

Preferred name: 4-Fluoro-3-(trifluoromethyl)benzoic acid
IUPAC: 4-fluoro-3-(trifluoromethyl)benzoic acid
English name: 4-Fluoro-3-(trifluoromethyl)benzoic acid
Molecular formula: C8H4F4O2
Molecular weight: 208.11

Names & synonyms

4-Fluoro-3-(trifluoromethyl)benzoic acid67515-55-3DTXSID50334903RefChem:292811DTXCID60285992626-515-64-Fluoro-3-trifluoromethylbenzoic acidMFCD000612944-Fluoro-3-(trifluomethyl)benzoic acid4-fluoro-3-trifluoromethyl benzoic acidalpha,alpha,alpha,4-Tetrafluoro-m-toluic AcidBenzoic acid, 4-fluoro-3-(trifluoromethyl)-

Show more names

uoro-3-(trifLBUTTPARK 29\01-67RARECHEM AL BO 06364-tetrafluoro-m-toluic acid4-Fluoro-3-trifluoromethylbenzà,à,à,4-tetrafluoro-m-toluic acid5-Carboxy-2-fluorobenzotrifluoride4-fluoro-3-trifuoromethylbenzoic acid2-Thrifluoromethyl-4-fluoro-benzoic acid

SCHEMBL78878CS-WAA0327SCHEMBL31438988SBB064474AKOS003381885AC-3993PS-80454-fluoro-3-trifluoromethyl-benzoic acid

Database identifiers

CAS: 67515-55-3
PubChem CID: 522268
DTXSID: DTXSID50334903
EC Number: 626-515-6
Nikkaji: J524.685G

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 226

Physicochemical properties

Melting point: 114 · 114-116 °C (lit.)
Boiling point: 256.9 · 256.9±40.0 °C(Predicted)
Density: 1.489 · 1.489±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 3.71 · 3.71±0.10(Predicted)
color: White to Almost white
BRN: 1968716 · 1968716
InChI: InChI=1S/C8H4F4O2/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey: WZBPZYCJUADXRS-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C(C(F)(F)F)=C1
CAS DataBase Reference: 67515 · 67515-55-3(CAS DataBase Reference)
NIST Chemistry Reference: 4 · 4-Fluoro-3-(trifluomethyl)benzoic acid(67515-55-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesIn the field of chemical synthesis, 4-fluoro-3-(trifluoromethyl)benzoic acid is often used as a synthetic intermediate for the preparation of organometallic complexes and active pharmaceutical ingredients (APIs).