Basic information
- Name:
3-Pyridinemethanol, a-methyl-, (aS)-
- CAS No.:
5096-11-7
- Molecular Structure:
- Formula:
- C7H9NO
- Molecular Weight:
- 123.1525
- Synonyms:
- 3-Pyridinemethanol,a-methyl-, (S)- (8CI);(-)-(S)-3-Pyridylethanol;(S)-(-)-1-(3-Pyridyl)ethanol;(S)-1-(3-Pyridyl)ethanol;(S)-a-Methyl-3-pyridinemethanol;(aS)-a-Methyl-3-pyridinemethanol;3-Pyridinemethanol, α-methyl-, (alphaS)-;(1S)-1-(3-pyridyl)ethan-1-ol;
- Density:
- 1.083 g/cm3
- Boiling Point:
- 239.602 °C at 760 mmHg
- Flash Point:
- 98.708 °C
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Specification
The 3-Pyridinemethanol, a-methyl-, (aS)-, with the CAS registry number 5096-11-7, has the systematic name of (1S)-1-pyridin-3-ylethanol. It belongs to the following product categories: Alcohols, Hydroxy Esters and Derivatives; Chiral Compounds; API intermediates. And the molecular formula of the chemical is C7H9NO.
The characteristics of 3-Pyridinemethanol, a-methyl-, (aS)- are as followings: (1)ACD/LogP: 0.38; (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): 16; (6)ACD/KOC (pH 7.4): 21; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 33.12 Å2; (11)Index of Refraction: 1.535; (12)Molar Refractivity: 35.431 cm3; (13)Molar Volume: 113.729 cm3; (14)Polarizability: 14.046×10-24cm3; (15)Surface Tension: 44.302 dyne/cm; (16)Density: 1.083 g/cm3; (17)Flash Point: 98.708 °C; (18)Enthalpy of Vaporization: 50.354 kJ/mol; (19)Boiling Point: 239.602 °C at 760 mmHg; (20)Vapour Pressure: 0.022 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O[C@H](c1cccnc1)C
(2)InChI: InChI=1/C7H9NO/c1-6(9)7-3-2-4-8-5-7/h2-6,9H,1H3/t6-/m0/s1
(3)InChIKey: QMDUEBURHKSKDG-LURJTMIEBL
