3,5-Bis(trifluoromethyl)phenylacetic acid

HCID 123587

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 85068-33-3
Standard SMILES: O=C(O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PAWSKKHEEYTXSA-UHFFFAOYSA-N
Molecular formula: C10H6F6O2
Average molar mass: 272.14 g/mol
Monoisotopic mass: 272.02719875

Names & identifiers

Preferred name: 3,5-Bis(trifluoromethyl)phenylacetic acid
IUPAC: 2-[3,5-bis(trifluoromethyl)phenyl]acetic acid
English name: 3,5-Bis(trifluoromethyl)phenylacetic acid
Molecular formula: C10H6F6O2
Molecular weight: 272.14

Names & synonyms

3,5-Bis(trifluoromethyl)phenylacetic acid85068-33-3Benzeneacetic acid, 3,5-bis(trifluoromethyl)-3,5-bis(trifluoromethyl)benzeneacetic acidEINECS 285-295-6YW9DB76S84DTXSID10234137RefChem:91390DTXCID10156628285-295-62-[3,5-bis(trifluoromethyl)phenyl]acetic acid2-(3,5-bis(trifluoromethyl)phenyl)acetic acid

Show more names

MBT-PAATIMTEC-BB SBB001068RARECHEM AL BO 02465 - two-trifluoroMethylTRIFLUOROMETHYL PHENYLACETIC ACIDBis(trifluoromethyl)benzeneacetic Acid5-Bis(trifluoroMethyl)phenylacetic acid3,5-BIS(TRIFLUOROMETHYL)PHEYLACETIC ACID3,5-DI(TRIFLUOROMETHYL)PHENYLACETIC ACID

MFCD00009908[3,5-Bis(trifluoromethyl)phenyl]acetic acid3,5-bis-trifluoromethylphenylacetic acid3,5-bistrifluoromethylphenylacetic acidPS-72753,5-di-(trifluoromethyl)-phenylacetic acidCS-0127981[3,5 -Bis-(trifluoromethyl)-phenyl]-acetic Acid

Database identifiers

CAS: 85068-33-3
PubChem CID: 123587
DTXSID: DTXSID10234137
UNII: YW9DB76S84
EC Number: 285-295-6
Nikkaji: J309.650E

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 286

Physicochemical properties

Melting point: 121 · 121-123 °C (lit.)
Boiling point: 227.7 · 227.7±35.0 °C(Predicted)
Density: 1.4478 · 1.4478 (estimate)
storage temp.: Store at room temperature
solubility: 25 mg/mL, · methanol: soluble25mg/mL, clear, colorless
pka: 3.99 · 3.99±0.10(Predicted)
form: powder to crystal
color: White to Almost white
BRN: 6813447 · 6813447
InChI: 1S/C10H6F6O2/c11-9(12,13)6-1-5(3-8(17)18)2-7(4-6)10(14,15)16/h1-2,4H,3H2,(H,17,18)
InChIKey: PAWSKKHEEYTXSA-UHFFFAOYSA-N
SMILES: OC(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
CAS DataBase Reference: 85068 · 85068-33-3(CAS DataBase Reference)
FDA UNII: 9 DB76S84 · YW9DB76S84
NIST Chemistry Reference: 3 · Benzeneacetic acid, 3,5-bis(trifluoromethyl)-(85068-33-3)
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

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 5 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: 26-36-37/39
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 · 1 item

Uses3,5-Bis(trifluoromethyl)phenylacetic acid has been used:as building block to synthesize the pentaamine and bis-heterocyclic librariesin determination of ionic perfluorinated substances and telomers in leachates from landfills and sediment samples