Basic information
- Name:
Phenol,3-[(3R,4R)-3,4-dimethyl-4-piperidinyl]-
- Superlist Name:
- (3R,4R)-3,4-Dimethyl-4-(3-hydroxyphenyl)piperidine
- CAS No.:
119193-19-0
- Molecular Structure:
![Molecular Structure of 119193-19-0 (Phenol,3-[(3R,4R)-3,4-dimethyl-4-piperidinyl]-)](http://www.lookchem.com/300w/2010/0617/119193-19-0.jpg)
- Formula:
- C13H19NO
- Molecular Weight:
- 205.3
- Synonyms:
- Phenol,3-(3,4-dimethyl-4-piperidinyl)-, (3R-cis)-;(+)-(3R,4R)-3,4-Dimethyl-4-(3-hydroxyphenyl)piperidine;(+)-(3R,4R)-Dimethyl-4-(3-hydroxyphenyl)piperidine;3-[(3R,4R)-3,4-Dimethyl-4-piperidinyl]phenol;
- Density:
- 1.009 g/cm3
- Boiling Point:
- 335.464 °C at 760 mmHg
- Flash Point:
- 115.716 °C
- Hazard Symbols:
Xi
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Specification
The Phenol,3-[(3R,4R)-3,4-dimethyl-4-piperidinyl]-, with its CAS registry number 119193-19-0, has the systematic name of 3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol. With its molecular foumula of C13H19NO, it has the formula weight of 205.30. For being a kind of irritant chemical, it may cause inflammation to the skin or other mucous membranes.
The characteristics of Phenol,3-[(3R,4R)-3,4-dimethyl-4-piperidinyl]- are as follows: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 32.26 Å2; (11)Index of Refraction: 1.522; (12)Molar Refractivity: 62.054 cm3; (13)Molar Volume: 203.515 cm3; (14)Polarizability: 24.6×10-24cm3; (15)Surface Tension: 37.753 dyne/cm; (16)Density: 1.009 g/cm3; (17)Flash Point: 115.716 °C; (18)Enthalpy of Vaporization: 60.146 kJ/mol; (19)Boiling Point: 335.464 °C at 760 mmHg.
What's more, the following datas could be converted into the molecular structure:
(1)SMILES:Oc1cccc(c1)[C@]2(C)CCNC[C@@H]2
(2)InChI:InChI=1/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+/m0/s1
(3)InChIKey:HXZDAOSDNCHKFE-GXFFZTMABP
(4)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+/m0/s1
(5)Std. InChIKey:HXZDAOSDNCHKFE-GXFFZTMASA-N