CAS 1579-78-8 3-(4-Fluorophenoxy)propionic acid (HCID 74099)

Substructure search Find similar structures

Basic information

CAS: 1579-78-8
Standard SMILES: O=C(O)CCOc1ccc(F)cc1
InChIKey: QCEDXODAYRWQRH-UHFFFAOYSA-N
Molecular formula: C9H9FO3
Average molar mass: 184.16 g/mol
Monoisotopic mass: 184.05357231

Names & identifiers

Preferred name: 3-(4-Fluorophenoxy)propionic acid
IUPAC: 3-(4-fluorophenoxy)propanoic acid
English name: 3-(4-Fluorophenoxy)propionic acid
Molecular formula: C9H9FO3
Molecular weight: 184.16

Names & synonyms

3-(4-Fluorophenoxy)propionic acid1579-78-83-(4-fluorophenoxy)propanoic acidEINECS 216-424-6DTXSID90166326RefChem:493037DTXCID7088817216-424-6MFCD00052838Propanoic acid, 3-(4-fluorophenoxy)-Maybridge1_0075583-(p-Fluorophenoxy)propionic acid

Show more names

BUTTPARK 21\07-85RARECHEM AL BO 1453IFLAB-BB F1924-00403-(4-Fluorophenoxy)propionicacid97%3-(4-Fluorophenoxy)propanoic acid 97%

3-(4'-Fluorophenoxy)propionic acid3-(4-Fluoro-Phenoxy)-Propionic Acid5CS9VV5G5YSCHEMBL652824HMS562P12beta-(p-fluorophenoxy)propionic acidSBB053578AKOS000132460

Database identifiers

CAS: 1579-78-8
PubChem CID: 74099
DTXSID: DTXSID90166326
UNII: 5CS9VV5G5Y
EC Number: 216-424-6
Nikkaji: J120.456D

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 164

Physicochemical properties

Melting point: 83 · 83-85 °C (lit.)
Boiling point: 170 · 170-175 °C(Press: 55-60 Torr)
Density: 1.267 · 1.267±0.06 g/cm3(Predicted)
pka: 4.82 · 4.82±0.10(Predicted)
form: Solid
InChI: 1S/C9H9FO3/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey: QCEDXODAYRWQRH-UHFFFAOYSA-N
SMILES: OC(=O)CCOc1ccc(F)cc1
CAS DataBase Reference: 1579 · 1579-78-8(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-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

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

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2918999090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: C,Xi
hazard_note: Corrosive
safety_code: 26-26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501