3-Fluoro-4-(trifluoromethyl)benzoic acid

HCID 688293

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Basic information

CAS: 115754-21-7
Standard SMILES: O=C(O)c1ccc(C(F)(F)F)c(F)c1
InChIKey: HRIHSNPFVGMAKX-UHFFFAOYSA-N
Molecular formula: C8H4F4O2
Average molar mass: 208.11 g/mol
Monoisotopic mass: 208.01474225

Names & identifiers

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

Names & synonyms

3-Fluoro-4-(trifluoromethyl)benzoic acid115754-21-7DTXSID30350863RefChem:279406DTXCID70301930624-783-9Benzoic acid, 3-fluoro-4-(trifluoromethyl)-MFCD002362793-fluoro-4-trifluoromethylbenzoic acidSCHEMBL850429AKOS005063815AC-3991

Show more names

RARECHEM AL BO 0852à,à,à,3-tetrafluoro-p-toluic acid3-Fluoro-4-(trifluoromethyl)benzoic3-Fuoro-4-trifluoromethylbenzoic acid3-Fluoro-4-(trifluoromethyl)benzoicAcid>3-Fluoro-4-(trifluoromethyl)benzoicacid98%3-Fluoro-4-(trifluoromethyl)benzoic acid 98%

3-Fluoro-4(trifluoromethyl)benzoic acidSY018909EN300-109451Z12691759523-Fluoro-4-(trifluoromethyl)benzoic aicdAM612653-Fluoro-4-(trifluoromethyl)benzoicAcid3-Fluoro-4-(trifluor

Database identifiers

CAS: 115754-21-7
PubChem CID: 688293
DTXSID: DTXSID30350863
EC Number: 624-783-9

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: 174 · 174-179 °C (lit.)
Boiling point: 251 ℃ · 251℃
Density: 1.489 · 1.489
Flash point: 106 ℃ · 106℃
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 3.35 · 3.35±0.10(Predicted)
form: Solid
color: White to Off-White
InChI: InChI=1S/C8H4F4O2/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey: HRIHSNPFVGMAKX-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1
CAS DataBase Reference: 115754 · 115754-21-7(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 48 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 · 1 item

Uses3-Fluoro-4-(trifluoromethyl)benzoic acid serves as a crucial building block in the synthesis of potassium channel openers used for the treatment of epilepsy. The potassium channel openers are synthesised by condensation reactions involving 3-fluoro-4-(trifluoromethyl)benzoic acid and aminopyridine.