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145678-87-1

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Basic Information
CAS No.: 145678-87-1
Name: (+)-(3R,4S)-3,4-DIMETHYL-4-(3-HYDROXYPHENYL)PIPERIDINE
Article Data: 2
Molecular Structure:
Molecular Structure of 145678-87-1 ((+)-(3R,4S)-3,4-DIMETHYL-4-(3-HYDROXYPHENYL)PIPERIDINE)
Formula: C13H19NO
Molecular Weight: 205.30
Synonyms: Phenol,3-(3,4-dimethyl-4-piperidinyl)-, (3S-cis)-;
Density: 1.009 g/cm3
Boiling Point: 335.464 °C at 760 mmHg
Flash Point: 115.716 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 32.26000
LogP: 2.60810
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Specification

(+)-(3S,4S)-3,4-Dimethyl-4-(3-hydroxyphenyl)piperidine, with the CAS registry number 145678-87-1, is also named as Phenol,3-(3,4-dimethyl-4-piperidinyl)-, (3S-cis)-. This chemical's molecular formula is C13H19NO and molecular weight is 205.30. What's more, its systematic name is 3-[(3S,4S)-3,4-Dimethyl-4-piperidinyl]phenol.

Physical properties of (+)-(3S,4S)-3,4-Dimethyl-4-(3-hydroxyphenyl)piperidine are: (1)ACD/LogP: 2.686; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.41; (4)ACD/LogD (pH 7.4): -0.10; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.14; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 32.26 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 62.054 cm3; (15)Molar Volume: 203.515 cm3; (16)Polarizability: 24.6×10-24cm3; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 1.009 g/cm3; (19)Flash Point: 115.716 °C; (20)Enthalpy of Vaporization: 60.146 kJ/mol; (21)Boiling Point: 335.464 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1cccc(c1)[C@@]2(C)CCNC[C@H]2C
(2)Std. InChI: InChI=1S/C13H19NO/c1-10-9-14-7-6-13(10,2)11-4-3-5-12(15)8-11/h3-5,8,10,14-15H,6-7,9H2,1-2H3/t10-,13+/m1/s1
(3)Std. InChIKey: HXZDAOSDNCHKFE-MFKMUULPSA-N