CAS 405-79-8 4-Fluorophenoxyacetic acid (HCID 67882)

Substructure search Find similar structures

Basic information

CAS: 405-79-8
Standard SMILES: O=C(O)COc1ccc(F)cc1
InChIKey: ZBIULCVFFJJYTN-UHFFFAOYSA-N
Molecular formula: C8H7FO3
Average molar mass: 170.14 g/mol
Monoisotopic mass: 170.03792224

Names & identifiers

Preferred name: 4-Fluorophenoxyacetic acid
IUPAC: 2-(4-fluorophenoxy)acetic acid
English name: 4-Fluorophenoxyacetic acid
Molecular formula: C8H7FO3
Molecular weight: 170.14

Names & synonyms

4-FLUOROPHENOXYACETIC ACID405-79-8p-Fluorophenoxyacetic acidAcetic acid, (4-fluorophenoxy)-DTXSID30193510EINECS 206-974-5NSC 49589RefChem:99039DTXCID70116001Acetic acid, (4-fluorophenoxy)-(9CI)206-974-5InChI=1/C8H7FO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11

Show more names

AKOS B013819AKOS AU36-M57BUTTPARK 29\07-614-Fluorophenoxyaceti2-(4-fluorophenoxy)acetateP-Fluorophenyl oxygen acid4-Fluorophenoxyaceticacid98%alpha-Carboxy-4-fluoroanisole

ZBIULCVFFJJYTN-UHFFFAOYSA-N2-(4-fluorophenoxy)acetic acid(4-fluorophenoxy)acetic acidMFCD000043042-(4-fluorophenoxy)ethanoic acidUNII-E9SUJ92N8YE9SUJ92N8Y(4-fluoro-phenoxy)-acetic acid

Database identifiers

CAS: 405-79-8
PubChem CID: 67882
DTXSID: DTXSID30193510
ChEMBL: CHEMBL3249298
UNII: E9SUJ92N8Y
EC Number: 206-974-5
Nikkaji: J47G

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 152

Physicochemical properties

Melting point: 104 · 104-104.5 °C (lit.)
Boiling point: 295.2 · 295.2±15.0 °C(Predicted)
Density: 1.2708 · 1.2708 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly)
form: Solid
pka: 1 · pK1:3.13 (25°C)
color: White to Off-White
BRN: 2259128 · 2259128
InChI: 1S/C8H7FO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: ZBIULCVFFJJYTN-UHFFFAOYSA-N
SMILES: OC(=O)COc1ccc(F)cc1
CAS DataBase Reference: 405 · 405-79-8(CAS DataBase Reference)
FDA UNII: 9 SUJ92N8Y · E9SUJ92N8Y
NIST Chemistry Reference: P-fluorophenoxyacetic acid(405-79-8)
UNSPSC Code

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (87.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (12.5%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (87.5%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29189900
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 37/39-26-24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids

Chemistry & industry

Applications

Uses4-Fluorophenoxyacetic acid (4FPA) induces parthenocarpy. 4-Fluorophenoxyacetic acid (4FPA) protects cereals from piercing-sucking insects and thereby increases rice yield in the field[1][2].