CAS No.321318-17-6,Benzenemethanamine, 3,4-difluoro-alpha-methyl-, (alphaS)- (9CI) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	321318-17-6
Name:	Benzenemethanamine, 3,4-difluoro-alpha-methyl-, (alphaS)- (9CI)
Article Data:	2

Formula:	C₈H₉F₂N
Molecular Weight:	157.163
Synonyms:	(1S)-1-(3,4-Difluorophenyl)ethanamine;
Density:	1.163 g/cm³
Boiling Point:	186.1 °C at 760 mmHg
Flash Point:	81.4 °C
PSA:	26.02000
LogP:	2.68480

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Specification

The (1S)-1-(3,4-Difluorophenyl)ethanamine with the cas number 321318-17-6 is also called Benzenemethanamine,3,4-difluoro-a-methyl-,(aS)-. Its molecular formula is C₈H₉F₂N. The product category is halide.

The properties of the chemical are: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.59; (4)ACD/LogD (pH 7.4): -0.51; (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): 1.59; (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: 1.493; (14)Molar Refractivity: 39.32 cm³; (15)Molar Volume: 135 cm³; (16)Polarizability: 15.59×10^-24cm³; (17)Surface Tension: 33.8 dyne/cm; (18)Enthalpy of Vaporization: 42.23 kJ/mol; (19)Vapour Pressure: 0.676 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1F)[C@@H](N)C
(2)InChI: InChI=1/C8H9F2N/c1-5(11)6-2-3-7(9)8(10)4-6/h2-5H,11H2,1H3/t5-/m0/s1
(3)InChIKey: AESHLRAPTJZOJL-YFKPBYRVBU