3-(1,1,2,2-Tetrafluoroethoxy)benzoic acid

HCID 578680

Notes Reactions

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Basic information

CAS: 70126-48-6
Standard SMILES: O=C(O)c1cccc(OC(F)(F)C(F)F)c1
InChIKey: KXSUHQSIHGQDQV-UHFFFAOYSA-N
Molecular formula: C9H6F4O3
Average molar mass: 238.14 g/mol
Monoisotopic mass: 238.0253067

Names & identifiers

Preferred name: 3-(1,1,2,2-Tetrafluoroethoxy)benzoic acid
IUPAC: 3-(1,1,2,2-tetrafluoroethoxy)benzoic acid
English name: 3-(1,1,2,2-TETRAFLUOROETHOXY)BENZOIC ACID
Molecular formula: C9H6F4O3
Molecular weight: 238.14

Names & synonyms

3-(1,1,2,2-Tetrafluoroethoxy)benzoic acid70126-48-6DTXSID50342109RefChem:273068DTXCID70293189630-160-23-(1,1,2,2,-Tetrafluoroethoxy)benzoic acidMFCD00155925Benzoic acid, 3-(1,1,2,2-tetrafluoroethoxy)-3-(1,1,2,2-tetrafluoro-ethoxy)-benzoic acidSCHEMBL978712STK298511

Show more names

AKOS B000186AKOS MSC-0762BUTTPARK 29\01-70RARECHEM AL BE 0273ART-CHEM-BB B000186(1,1,2,3-Tetrafluoroethoxy) Benzoate3-(1,1,2,2-Tetrafluoroethoxy)Benzoid Acid3-(1,1,2,2-Tetrafluoroethoxy)benzoic acid 97%

AKOS000304119PS-7621SB855653-(1,1,2,2-Tetrafluoroethoxy)benzoicacidDB-055380ST45061621m-(1,1,2,2-tetrafluoroethoxy)-benzoic acid3-(1,1,2,2-Tetrafluoroethoxy)benzoic acid #

Database identifiers

CAS: 70126-48-6
PubChem CID: 578680
DTXSID: DTXSID50342109
EC Number: 630-160-2

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 257

Physicochemical properties

Melting point: 122 · 122-126 °C (lit.)
Boiling point: 127 · 127-128
storage temp.: Store at room temperature
Appearance: White to off-white Solid
InChI: 1S/C9H6F4O3/c10-8(11)9(12,13)16-6-3-1-2-5(4-6)7(14)15/h1-4,8H,(H,14,15)
InChIKey: KXSUHQSIHGQDQV-UHFFFAOYSA-N
SMILES: OC(=O)c1cccc(OC(F)(F)C(F)F)c1
CAS DataBase Reference: 70126 · 70126-48-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: C,Xi
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3261 · 3261
WGK Germany: 3 · 3
Hazard Note: Corrosive
HazardClass: IRRITANT
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
ridadr: 3261
hs_code: 29189900
risk_code: 34
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: C,Xi
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313