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105812-81-5

Name (3S,4R)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine
CAS 105812-81-5
EINECS(EC#) 406-030-4
Molecular Formula C13H18FNO
MDL Number MFCD06658161
Molecular Weight 223.29
MOL File 105812-81-5.mol
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Chemical Properties

Appearance white to light yellow crystal powde
Melting point  97-101 °C
alpha  -38 º (c=1, MeOH)
Boiling point  300.3±42.0 °C(Predicted)
density  1.092±0.06 g/cm3(Predicted)
storage temp.  Sealed in dry,Room Temperature
solubility  soluble in Methanol
form  powder to crystal
pka 14.93±0.10(Predicted)
color  White to Almost white
Usage An intermediate in the synthesis of Paroxetine, a selective serotonin reuptake inhibitor.
InChI InChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11-,13-/m0/s1
InChIKey CXRHUYYZISIIMT-AAEUAGOBSA-N
SMILES N1(C)CC[C@@H](C2=CC=C(F)C=C2)[C@H](CO)C1
CAS DataBase Reference 105812-81-5(CAS DataBase Reference)

Safety Data

Hazard Codes  N-Xn,N,Xn
Risk Statements 
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
R41:Risk of serious damage to eyes.
R22:Harmful if swallowed.
Safety Statements 
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
S39:Wear eye/face protection .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S22:Do not breathe dust .
S37/39:Wear suitable gloves and eye/face protection .
S24:Avoid contact with skin .
RIDADR  UN3077
HazardClass  9
PackingGroup  III
HS Code  29333999

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