CAS 141179-72-8 4-Fluoro-2-(trifluoromethyl)benzoic acid (HCID 688255)

Names & identifiers

Preferred name: 4-Fluoro-2-(trifluoromethyl)benzoic acid
IUPAC: 4-fluoro-2-(trifluoromethyl)benzoic acid
English name: 4-FLUORO-2-(TRIFLUOROMETHYL)BENZOIC ACID
Molecular formula: C8H4F4O2
Molecular weight: 208.11

Names & synonyms

4-Fluoro-2-(trifluoromethyl)benzoic acid141179-72-8JUHPDXOIGLHXTC-UHFFFAOYSA-DTXSID90350849RefChem:98949DTXCID30301916626-641-1InChI=1/C8H4F4O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)JUHPDXOIGLHXTC-UHFFFAOYSA-NBenzoic acid, 4-fluoro-2-(trifluoromethyl)-MFCD000409824-fluoro-2-trifluoromethylbenzoic acid

Show more names

TIMTEC-BB SBB006651RARECHEM AL BO 0635à,à,à,4-tetrafluoro-o-toluic acidα,α.α,4-Tetrafluoro-o-toluic Acid2-trifluoromethyl-4-fluoro-benzoic acidBenzoicacid, 4-fluoro-2-(trifluoromethyl)-4-Fluoro-2-(trifluoromethyl)benzoicacid98%4-Fluoro-2-(trifluoromethyl)benzoicAcid>4-Fluoro-2-(trifluoromethyl)benzoic acid 98%

alpha,alpha,alpha,4-Tetrafluoro-o-toluic Acid4-fluoro-2(trifluoromethyl)benzoic acid4-fluoro-2-(trifluoromethyl)benzoicacidSCHEMBL334641CK2236SBB0066512-trifluoromethyl-4-fluorobenzoic acidAKOS005255850

Database identifiers

CAS: 141179-72-8
PubChem CID: 688255
DTXSID: DTXSID90350849
EC Number: 626-641-1
Nikkaji: J524.684I

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: 121 · 121-124 °C (lit.)
Boiling point: 239 · 239.0±40.0 °C(Predicted)
Density: 1.4412 · 1.4412 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 3.17 · 3.17±0.36(Predicted)
form: Needle-Like Crystalline Powder
color: Slightly yellow
InChI: InChI=1S/C8H4F4O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)
InChIKey: JUHPDXOIGLHXTC-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C=C1C(F)(F)F
CAS DataBase Reference: 141179 · 141179-72-8(CAS DataBase Reference)
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
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

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 49 reports by companies from 7 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

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
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

Uses4-Fluoro-2-(trifluoromethyl)benzoic acid is a substituted benzoic acid derivative. Molecular orbital and empirical methods have been utilized to determine its computed steric and electronic properties.

General Description4-Fluoro-2-(trifluoromethyl)benzoic acid is a substituted benzoic acid derivative. Molecular orbital and empirical methods have been utilized to determine its computed steric and electronic properties.