CAS No.444643-09-8,(S)-1-(3-Fluorophenyl)ethanamine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	444643-09-8
Name:	(S)-1-(3-Fluorophenyl)ethanamine
Article Data:	32

Formula:	C₈H₁₀FN
Molecular Weight:	139.173
Synonyms:	(1S)-1-(3-Fluorophenyl)ethanamine;(1S)-1-(3-Fluorphenyl)ethanamin;benzenemethanamine, 3-fluoro-α-methyl-, (alphaS)-;
Density:	1.063 g/cm³
Melting Point:	0ºC
Boiling Point:	182.6 °C at 760 mmHg
Flash Point:	72.1 °C
Hazard Symbols:	Xi
PSA:	26.02000
LogP:	2.54570

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Specification

The (S)-1-(3-Fluorophenyl)ethanamine, with the CAS registry number 444643-09-8, has the systematic name and IUPAC name of (1S)-1-(3-fluorophenyl)ethanamine. It is also called benzenemethanamine, 3-fluoro-α-methyl-, (alphaS)-. And the molecular formula of the chemical is C₈H₁₀FN.

The characteristics of (S)-1-(3-Fluorophenyl)ethanamine are as followings: (1)ACD/LogP: 1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.56; (4)ACD/LogD (pH 7.4): -0.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1.39; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 3.24 Å²; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 39.33 cm³; (15)Molar Volume: 130.8 cm³; (16)Polarizability: 15.59×10^-24cm³; (17)Surface Tension: 35.1 dyne/cm; (18)Density: 1.063 g/cm³; (19)Flash Point: 72.1 °C; (20)Enthalpy of Vaporization: 41.88 kJ/mol; (21)Boiling Point: 182.6 °C at 760 mmHg; (22)Vapour Pressure: 0.804 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1cc(ccc1)[C@@H](N)C
(2)InChI: InChI=1/C8H10FN/c1-6(10)7-3-2-4-8(9)5-7/h2-6H,10H2,1H3/t6-/m0/s1
(3)InChIKey: ASNVMKIDRJZXQZ-LURJTMIEBC