Tetrafluoro-4-hydroxybenzoic acid

HCID 98835

Notes Reactions

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Basic information

CAS: 652-34-6
Standard SMILES: O=C(O)c1c(F)c(F)c(O)c(F)c1F
InChIKey: FTLHGQOBAPTEHE-UHFFFAOYSA-N
Molecular formula: C7H2F4O3
Average molar mass: 210.08 g/mol
Monoisotopic mass: 209.9940068

Overview

structure in first source

Names & identifiers

Preferred name: Tetrafluoro-4-hydroxybenzoic acid
IUPAC: 2,3,5,6-tetrafluoro-4-hydroxybenzoic acid
English name: 2,3,5,6-Tetrafluoro-4-hydroxy-benzoic acid
Molecular formula: C7H2F4O3
Molecular weight: 210.08

Names & synonyms

652-34-6F4-PohbTetrafluoro-4-hydroxybenzoic acidTetrafluoro-4-hydroxybenzoateDTXSID30215509RefChem:188585DTXCID101380002,3,5,6-Tetrafluoro-4-hydroxybenzoic Acid4-Hydroxy-2,3,5,6-tetrafluorobenzoic acid2,3,5,6-tetrafluoro-4-hydroxy-benzoic acidMFCD00129952Benzoic acid, 2,3,5,6-tetrafluoro-4-hydroxy-

Show more names

AKOS BB-7901ASISCHEM Z746774-Carboxy-2,3,5,6-tetrafluorophenol2,3,5,6-tetrafluoro-4-hydroxybenzoate2,3,5,6-TETRAFLUORO-4-HYDROXYBENZOIC ACID (TETRAFLUORO-4-HYDROXYBENZOIC ACID)2,3,5,6-Tetrafluoro-4-HydroxybenzoicAcid(Tetrafluoro-4-HydroxybenzoicAcid)210.09

NSC 1700662,3,5,6-Tetrafluoro-4-hydroxybenzoicAcidSCHEMBL721202SCHEMBL4278082NSC170066SBB051083TD1196AKOS000297024

Database identifiers

CAS: 652-34-6
PubChem CID: 98835
DTXSID: DTXSID30215509
EC Number: 629-970-9
Nikkaji: J916.962H

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 221

Physicochemical properties

Melting point: 148 · 148-150°C
Boiling point: 274.3 · 274.3±40.0 °C(Predicted)
Density: 1.792 · 1.792±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 2.03 · 2.03±0.10(Predicted)
form: solid
Appearance: White to off-white Solid
Water Solubility: Insoluble in water.
BRN: 986011 · 986011
InChI: 1S/C7H2F4O3/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H,(H,13,14)
InChIKey: FTLHGQOBAPTEHE-UHFFFAOYSA-N
SMILES: OC(=O)c1c(F)c(F)c(O)c(F)c1F
CAS DataBase Reference: 652 · 652-34-6(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H318-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-41-37/38
Safety Statements: 26 · 26-36/37/39-39-60-37
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 29182900 · 29182900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 6 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

wgk: WGK 3
hs_code: 29182900
risk_code: 36/37/38-41-37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi
safety_code: 26-36/37/39-39-60-37
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H318-H335
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses2,3,5,6-tetrafluoro-4-hydroxy-benzoic acid be used as organic intermediates.

Uses2,3,5,6-Tetrafluoro-4-hydroxybenzoic acid hydrate may be used in the preparation of new ligand, methyl 2,3,5,6-tetrafluoro-4-oxybenzoate (C8H3F4O3), combining an electron withdrawing group (C6F4) to tune the reactivity with an anchor group (CO2Me) for immobilization on supports.