3-(4-Fluorophenyl)propionic acid

HCID 136302CAS 459-31-4

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)CCc1ccc(F)cc1
InChIKey: ZMKXWDPUXLPHCA-UHFFFAOYSA-N
Molecular formula: C9H9FO2
Average molar mass: 168.16 g/mol
Monoisotopic mass: 168.05865775

Names & identifiers

Preferred name: 3-(4-Fluorophenyl)propionic acid
IUPAC: 3-(4-fluorophenyl)propanoic acid
English name: 3-(4-Fluorophenyl)propionic acid
Molecular formula: C9H9FO2
Molecular weight: 168.16

Names & synonyms

3-(4-Fluorophenyl)propionic acid459-31-4NSC 403021DTXSID50196644RefChem:92438DTXCID90119135670-328-2ZMKXWDPUXLPHCA-UHFFFAOYSA-N3-(4-Fluorophenyl)propanoic acidMFCD00060327Benzenepropanoic acid, 4-fluoro-SCHEMBL193318

Show more names

AKOS BC-27003-(4-fluorophenyl)propanoate4-fluorobenzenepropionic acid4-Fluoro-benzenepropanoic acid3-(4-FLUOROPHENYL)PROPRIONIC ACID3-(4-fluorobenzene)propionic acid3-(4-Fluorophenyl)propionicacid97%

HMS1536L043-(4-fluorophenyl) propanoic acid3-(4-fluoro-phenyl)-propionic acidAB02388AC-74143-(4-Fluorophenyl)propionic acid, 97%CS-0072209Z89264973

Database identifiers

CAS: 459-31-4
PubChem CID: 136302
DTXSID: DTXSID50196644
EC Number: 670-328-2
Nikkaji: J1.227.950G

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 86 · 86-91 °C (lit.)
Boiling point: 105 · 105-107 °C(Press: 22 Torr)
Density: 1.222 · 1.222±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: slightly sol. in Methanol
form: Crystalline Powder or Crystals
pka: 4 · 4+-.0.10(Predicted)
color: White to off-white
BRN: 1869084 · 1869084
InChI: InChI=1S/C9H9FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
InChIKey: ZMKXWDPUXLPHCA-UHFFFAOYSA-N
SMILES: C1(CCC(O)=O)=CC=C(F)C=C1
CAS DataBase Reference: 459 · 459-31-4(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3-(4-Fluorophenyl)propionic acid(459-31-4)
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-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: C,Xi
Risk Statements: 34 · 34-36/37/38
Safety Statements: 45 · 45-36/37/39-26-37/39
WGK Germany: 3 · 3
Hazard Note: Corrosive
HazardClass: IRRITANT
HS Code: 29163990 · 29163990
Storage Class: 13 · 13 - Non Combustible Solids

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 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.