4-(p-Fluorophenyl)butyric acid

HCID 68524

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Basic information

CAS: 589-06-0
Standard SMILES: O=C(O)CCCc1ccc(F)cc1
InChIKey: XVQYBBYOYJXQBF-UHFFFAOYSA-N
Molecular formula: C10H11FO2
Average molar mass: 182.19 g/mol
Monoisotopic mass: 182.07430781

Names & identifiers

Preferred name: 4-(p-Fluorophenyl)butyric acid
IUPAC: 4-(4-fluorophenyl)butanoic acid
English name: 4-(4-Fluorophenyl)butanoic acid
Molecular formula: C10H11FO2
Molecular weight: 182.19

Names & synonyms

4-(p-Fluorophenyl)butyric acidEINECS 209-631-8DTXSID50207628NSC 409583RefChem:516577DTXCID00130119209-631-84-(4-fluorophenyl)butanoic acid589-06-04-(4-fluorophenyl)butyric acidbenzenebutanoic acid, 4-fluoro-MFCD03788503

Show more names

CHEMBRDG-BB 4002813TIMTEC-BB SBB010216-(4-Fluorophenyl)butanoic acid

4-(4-Fluoro-phenyl)-butyric acidNSC-4095834-Fluorobenzenebutanoic acidNSC409583SCHEMBL655425FH9535EGU6SCHEMBL15155314-(4-fluorophenyl)-butyric acid

Database identifiers

CAS: 589-06-0
PubChem CID: 68524
DTXSID: DTXSID50207628
UNII: FH9535EGU6
EC Number: 209-631-8
Nikkaji: J188.459J

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 45 °C · 45 °C
Boiling point: 161 · 161-164 °C(Press: 4 Torr)
Density: 1.182 · 1.182±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.75 · 4.75±0.10(Predicted)
Appearance: White to off-white Solid
CAS DataBase Reference: 589 · 589-06-0(CAS DataBase Reference)
FDA UNII: 9535 EGU6 · FH9535EGU6
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
Hazard Codes: C,Xi,Xn
Risk Statements: 22 · 22-41
Safety Statements: 26 · 26-39
HazardClass: IRRITANT
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (88.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.