CAS 345-16-4 5-Fluorosalicylic acid (HCID 67658)

Overview

structure given in first source; product from action of alkaline phosphatase on 5-fluorosalicyl phosphate; forms highly fluorescent terbium ternary complex

Names & identifiers

Preferred name: 5-Fluorosalicylic acid
IUPAC: 5-fluoro-2-hydroxybenzoic acid
English name: 5-Fluorosalicylic acid
Molecular formula: C7H5FO3
Molecular weight: 156.11

Names & synonyms

5-Fluorosalicylic acid345-16-42-Hydroxy-5-fluorobenzoic acidGDQ70COQ4KNSC-46619DTXSID00188054RefChem:1026665-FSADTXCID30110545206-455-35-Fluoro-2-hydroxybenzoic acidBenzoic acid, 5-fluoro-2-hydroxy-

Show more names

BUTTPARK 34\01-095-FluorosalicylicRARECHEM AL BE 08565-FluoroSallicylicAcid5-FluorosalicylicAcid>2-carboxy-4-fluorophenol5-fluoro-2-hydroxybenzoic5-Fluorosalicylicacid,98+%

MFCD000024565-fluoro-2-hydroxy-benzoic acidEINECS 206-455-3SCHEMBL130520CHEMBL229239BDBM50219484CK2251NSC 46619

Database identifiers

CAS: 345-16-4
PubChem CID: 67658
DTXSID: DTXSID00188054
ChEMBL: CHEMBL229239
UNII: GDQ70COQ4K
EC Number: 206-455-3
Nikkaji: J31K

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 160

Physicochemical properties

Melting point: 177 · 177-179 °C (lit.)
Boiling point: 307.4 · 307.4±27.0 °C(Predicted)
Density: 1.329 · 1.3290 (estimate)
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
pka: 2.68 · 2.68±0.10(Predicted)
color: light brown
Water Solubility: Slightly soluble in water.
BRN: 2209120 · 2209120
InChI: InChI=1S/C7H5FO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
InChIKey: JWPRICQKUNODPZ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=CC=C1O
CAS DataBase Reference: 345 · 345-16-4(CAS DataBase Reference)
FDA UNII: 70 COQ4K · GDQ70COQ4K
NIST Chemistry Reference: 5 · Benzoic acid, 5-fluoro-2-hydroxy-(345-16-4)
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 · 36/37/38-37/38-36
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29182900 · 29182900
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 49 reports by companies from 8 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: 29182900
risk_code: 36/37/38-37/38-36
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 · 2 items

Description5-Fluorosalicylic acid (FSA) is prepared by reacting p-fluorophenol with carbon dioxide under heated and pressurised conditions in the presence of an alkaline catalyst. It is an excellent chelating agent which forms highly fluorescent ternary complexes with terbium ions (Tb³⁺), and is utilised in immunological assays. FSA also serves as a building block for active pharmaceutical ingredients (APIs), such as fluorinated deferoxamine used in the treatment of chronic iron overload.

Uses5-Fluorosalicylic acid was used as internal standard in the quantification of salicylic acid.