(3S,4R)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine supplier

Name
(3S,4R)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine
EINECS 406-030-4
CAS No. 105812-81-5
Article Data5
CAS DataBase
Density 1.092 g/cm³
Solubility
Melting Point 97-101 ºC
Formula C₁₃H₁₈FNO
Boiling Point 300.3 ºC at 760 mmHg
Molecular Weight 223.29
Flash Point 135.4 ºC
Transport Information UN 3077
Appearance white to light yellow crystal powder
Safety 61-26-22-37/39-24
Risk Codes 51/53-41-22
Molecular Structure
Hazard Symbols Xn,N
Synonyms (3S,4R)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine;Paroxol;[(3S,4R)-4-(4-Fluorophenyl)-1-methylpiperidin-3-yl]methanol;trans-(4R,3S)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine;(-)trans-4-(4-fluorophenyl)-3-hydroxymethyl-1-methyl piperidine ( Paroxetine );3-Piperidinemethanol,4-(4-fluorophenyl)-1-methyl-, (3S-trans)-;(-)-trans-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine;(-)-trans-4-(4'-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine;
PSA 23.47000
LogP 1.79120

(3S,4R)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine Specification

The CAS registry number of 3-Piperidinemethanol,4-(4-fluorophenyl)-1-methyl-,(3S,4R)- is 105812-81-5. The IUPAC name is [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol. In addition, the molecular formula is C₁₃H₁₈FNO and the molecular weight is 223.29. What's more, it is a kind of white to light yellow crystal powder and belongs to the classes of Intermediate of Paroxetine; Chiral Reagents; Pharmaceuticals. Besides, it should be stored in sealed container, and put in a cool and dry place.

Physical properties about 3-Piperidinemethanol,4-(4-fluorophenyl)-1-methyl-, (3S,4R)- are: (1)ACD/LogP: 1.66; (2)ACD/LogD (pH 5.5): -1.33; (3)ACD/LogD (pH 7.4): -0.07; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 3.51; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 12.47 Å²; (12)Index of Refraction: 1.518; (13)Molar Refractivity: 61.99 cm³; (14)Molar Volume: 204.4 cm³; (15)Polarizability: 24.57 ×10^-24cm³; (16)Surface Tension: 36.1 dyne/cm; (17)Density: 1.092 g/cm³; (18)Flash Point: 135.4 °C; (19)Enthalpy of Vaporization: 57.06 kJ/mol; (20)Boiling Point: 300.3 °C at 760 mmHg; (21)Vapour Pressure: 0.000504 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed and has risk of serious damage to eyes. In addition, it is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. During using it, wear gloves and eye/face protection and avoid contact with skin. You should not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Moreover, you should avoid release to the environment and you can refer to special instructions safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)[C@@H]2CCN(C)C[C@H]2CO
(2)InChI: InChI=1/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
(3)InChIKey: CXRHUYYZISIIMT-AAEUAGOBBE

Product Name

(3S,4R)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine

(3S,4R)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine Specification

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