CAS 125224-43-3 (3S,4R)-4-(4-Fluorophenyl)-3-piperidinemethanol (HCID 9855829)

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Basic information

CAS: 125224-43-3
Standard SMILES: OC[C@@H]1CNCC[C@H]1c1ccc(F)cc1
InChIKey: IBOPBHBOBJYXTD-JQWIXIFHSA-N
Molecular formula: C12H16FNO
Average molar mass: 209.26 g/mol
Monoisotopic mass: 209.1215923

Names & identifiers

Preferred name: (3S,4R)-4-(4-Fluorophenyl)-3-piperidinemethanol
IUPAC: [(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanol
English name: (3S,4R)-(-)-4-(4'-FLUOROPHENYL)3-HYDROXYMETHYL)-PIPERIDINE
Molecular formula: C12H16FNO
Molecular weight: 209.26

Names & synonyms

125224-43-3((3S,4R)-4-(4-fluorophenyl)piperidin-3-yl)methanol[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanol3-PIPERIDINEMETHANOL, 4-(4-FLUOROPHENYL)-, (3S,4R)-2CA3VJ3K3V(3S,4R)-4-(4-FLUOROPHENYL)PIPERIDINE-3-METHANOL(3S,4R)-(-)-4-(4-Fluorophenyl)-3-piperidinemethanol(3S,4R)-4-(4-Fluorophenyl)-3-piperidinemethanolRefChem:196488MFCD03839921188869-26-3trans-4-(4-fluorophenyl)-3-hydroxymethylpiperidine

Show more names

Paroxetine Anhydrous EP Impurity I((3S,4R)-(-)-4-(4'-Fluorophenyl)-3-Paroxetine Hydrochloride Impurity IParoxetine HCl Anhydrous EP Impurity IParoxetine Hydrochloride Anhydrous EP Impurity I[(3S,4R)-4-(4-fluorophenyl)-3-piperidinyl]methanol

(3S,4R)-(-)-4-(4'-FLUOROPHENYL)3-HYDROXYMETHYL)-PIPERIDINE[(3S,4R)-4-(4-fluorophenyl)-3-piperidyl]methanolN-DESMETHYL PAROXOLtrans-4-(4'-Fluorophenyl)3-hydroxymethyl)-piperidine(3sr,4rs)-trans-4-(4-fluorophenyl)-3-hydroxymethyl piperidine[(3S,4R)-4-(4-Fluorophenyl)piperidin-3-yl]methanol (N-Desmethylparoxol)Paroxetine EP Impurity IUNII-2CA3VJ3K3V

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 32.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 192

Physicochemical properties

Melting point: 81 · 81-83 °C
Boiling point: 327.2 · 327.2±37.0 °C(Predicted)
Density: 1.104 · 1.104
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 14.93 · 14.93±0.10(Predicted)
form: Solid
color: Pale Brown to Brown
FDA UNII: 2 CA3VJ3K3V · 2CA3VJ3K3V
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2933399990 · 2933399990

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.