2H-Hexafluoro(2-methylpropanoic acid)

HCID 385606

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Basic information

CAS: 564-10-3
Standard SMILES: O=C(O)C(C(F)(F)F)C(F)(F)F
InChIKey: RAEAYTICAPHWJW-UHFFFAOYSA-N
Molecular formula: C4H2F6O2
Average molar mass: 196.05 g/mol
Monoisotopic mass: 195.99589862

Names & identifiers

Preferred name: 2H-Hexafluoro(2-methylpropanoic acid)
IUPAC: 3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid
English name: 3,3,3-TRIFLUORO-2-(TRIFLUOROMETHYL)PROPIONIC ACID
Molecular formula: C4H2F6O2
Molecular weight: 196.05

Names & synonyms

2H-Hexafluoro(2-methylpropanoic acid)RefChem:484276625-991-2564-10-33,3,3-trifluoro-2-(trifluoromethyl)propanoic acid3,3,3-Trifluoro-2-(trifluoromethyl)propionic acid2-(Trifluoromethyl)-3,3,3-trifluoropropionic acidMFCD004641652h-perfluoroisobutyric acidPropanoic acid, 3,3,3-trifluoro-2-(trifluoromethyl)-hexafluoroisobutyric acid(CF3)2CHCO2H

Show more names

2H-HEXAFLUOROISOBUTYRIC ACID2H-Perfluoro-2-methylpropanoic acid3,3,3-trifluoromethylpropionic acid

A831037SCHEMBL568947SCHEMBL1766883SCHEMBL61314273,3,3-tris(fluoranyl)-2-(trifluoromethyl)propanoic acidDTXSID10327679AKOS B019695ART-CHEM-BB B019695

Database identifiers

CAS: 564-10-3
PubChem CID: 385606
DTXSID: DTXSID10327679
EC Number: 625-991-2
Nikkaji: J632.935G

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 165

Experimental & physicochemical properties

PFAS · 2 items

PFAS -> Other/unspecified

Physicochemical properties

Melting point: 50 · 50-53 °C (lit.)
Boiling point: 125 · 125/750mm
Density: 1.602 · 1.602±0.06 g/cm3(Predicted)
pka: 1.53 · 1.53±0.10(Predicted)
form: Crystalline Powder
color: White
InChI: 1S/C4H2F6O2/c5-3(6,7)1(2(11)12)4(8,9)10/h1H,(H,11,12)
InChIKey: RAEAYTICAPHWJW-UHFFFAOYSA-N
SMILES: OC(=O)C(C(F)(F)F)C(F)(F)F
CAS DataBase Reference: 564 · 564-10-3(CAS DataBase Reference)
EPA Substance Registry System: 2 H-Perfluoroisobutyric · 2H-Perfluoroisobutyric acid (564-10-3)
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,C
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 3261 · 3261
WGK Germany: 3 · 3
HazardClass: CORROSIVE
HS Code: 29159000 · 29159000
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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.