CAS 52059-53-7 2-(3-Fluorophenyl)ethanol (HCID 573132)

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Basic information

CAS: 52059-53-7
Standard SMILES: OCCc1cccc(F)c1
InChIKey: MZNBGEKFZCWVES-UHFFFAOYSA-N
Molecular formula: C8H9FO
Average molar mass: 140.15 g/mol
Monoisotopic mass: 140.06374313

Names & identifiers

Preferred name: 2-(3-Fluorophenyl)ethanol
IUPAC: 2-(3-fluorophenyl)ethanol
English name: 3-Fluorophenethyl alcohol
Molecular formula: C8H9FO
Molecular weight: 140.15

Names & synonyms

2-(3-Fluorophenyl)ethanol52059-53-7DTXSID80341448RefChem:455576DTXCID00292529691-498-43-Fluorophenethyl alcohol2-(3-fluorophenyl)ethan-1-olBenzeneethanol, 3-fluoro-3-FluorophenylethanolMFCD00045998SCHEMBL37877

Show more names

Pratraxa impurity 13-Fluorobenzeneethanol3-fluorophenyl alcohol2-(M-FLUOROPHENYL)ETHANOL3-Fluorophenethylealcohol

3-Fluorophenethyl alcohol, 98%2-(3-Fluorophenyl)ethyl AlcoholEN300-921683-fluorobenzenethanol3-(fluoro)phenethyl alcohol2-(3-Fluorophenyl)ethanol #SCHEMBL1047252SCHEMBL1662135

Database identifiers

CAS: 52059-53-7
PubChem CID: 573132
DTXSID: DTXSID80341448
EC Number: 691-498-4
Nikkaji: J119.466F

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 95.3

Physicochemical properties

Boiling point: 90 °C/3 · 90 °C/3 mmHg (lit.)
Density: 1.125 g/mL · 1.125 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.509(lit.)
Flash point: 225 °F · 225 °F
storage temp.: Sealed in dry,Room Temperature
form: Liquid
pka: 14.76 · 14.76±0.10(Predicted)
color: Clear colorless
InChI: 1S/C8H9FO/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6,10H,4-5H2
InChIKey: MZNBGEKFZCWVES-UHFFFAOYSA-N
SMILES: OCCc1cccc(F)c1
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (75%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
ridadr: 2810
hs_code: 29062990
risk_code: 36/37/38-21/22-34
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: C,Xn
safety_code: 26-36/37/39-45-27
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses3-Fluorophenethyl alcohol is a fluorinated β-phenethyl alcohol. Regioselective synthesis of 3-fluorophenethyl alcohol via regioselective hydroboration has been reported.

General Description3-Fluorophenethyl alcohol is a fluorinated β-phenethyl alcohol. Regioselective synthesis of 3-fluorophenethyl alcohol via regioselective hydroboration has been reported.