3-Fluoro-4-hydroxybenzeneacetic acid

HCID 68014CAS 458-09-3

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)Cc1ccc(O)c(F)c1
InChIKey: YRFBZAHYMOSSGX-UHFFFAOYSA-N
Molecular formula: C8H7FO3
Average molar mass: 170.14 g/mol
Monoisotopic mass: 170.0379223

Names & identifiers

Preferred name: 3-Fluoro-4-hydroxybenzeneacetic acid
IUPAC: 2-(3-fluoro-4-hydroxyphenyl)acetic acid
English name: 3-Fluoro-4-hydroxyphenylacetic acid
Molecular formula: C8H7FO3
Molecular weight: 170.14

Names & synonyms

3-Fluoro-4-hydroxyphenylacetic acid458-09-33-Fluoro-4-hydroxybenzeneacetic acid66Z6BY4G4EDTXSID30196622RefChem:5017603-FPACDTXCID70119113207-275-82-(3-fluoro-4-hydroxyphenyl)acetic acid(3-fluoro-4-hydroxyphenyl)acetic acidMFCD00004348

Show more names

4-(Carboxymethyl)-2-fluorophenol3-Fluoro-4-HydroxyphenylaceticAci3-Fluoro-4-hydroxyphenylacetic acid,98%4-(Carboxymethyl)-2-fluorophenol, (3-Fluoro-4-hydroxyphenyl)acetic acid

Benzeneacetic acid, 3-fluoro-4-hydroxy-MLS0000286452-(3-fluoro-4-hydroxy-phenyl)acetic acidSMR000059137(3-Fluoro-4-hydroxy-phenyl)-acetic acid3-Fluoro-4-hydroxyphenylaceticacidEINECS 207-275-8(3-fluoro-4-hy

Database identifiers

CAS: 458-09-3
PubChem CID: 68014
DTXSID: DTXSID30196622
UNII: 66Z6BY4G4E
EC Number: 207-275-8
Nikkaji: J196.169A

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 172

Physicochemical properties

Melting point: 132 · 132-134 °C (lit.)
Boiling point: 320.3 · 320.3±27.0 °C(Predicted)
Density: 1.423 · 1.423±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.3 · 4.30±0.10(Predicted)
form: Crystalline Powder
color: White to beige
InChI: 1S/C8H7FO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)
InChIKey: YRFBZAHYMOSSGX-UHFFFAOYSA-N
SMILES: OC(=O)Cc1ccc(O)c(F)c1
CAS DataBase Reference: 458 · 458-09-3(CAS DataBase Reference)
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-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
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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.