CAS No.456-00-8,2-AMINO-4'-FLUOROACETOPHENONE HYDROCHLORIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	456-00-8
Name:	2-AMINO-4'-FLUOROACETOPHENONE HYDROCHLORIDE
Article Data:	27

Formula:	C₈H₈FNO^.HCl
Molecular Weight:	189.617
Synonyms:	Acetophenone,2-amino-4'-fluoro-, hydrochloride (8CI);Ethanone, 2-amino-1-(4-fluorophenyl)-,hydrochloride (9CI);2-Amino-1-(4-fluorophenyl)ethanone hydrochloride;a-Amino-p-fluoroacetophenone hydrochloride;
Melting Point:	235-238 °C
Boiling Point:	296.6 °C at 760 mmHg
Flash Point:	133.2 °C
Hazard Symbols:	Xi
Risk Codes:	22
PSA:	43.09000
LogP:	2.46940

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Specification

The systematic name of Ethanone,2-amino-1-(4-fluorophenyl)-, hydrochloride (1:1) is 2-amino-1-(4-fluorophenyl)ethanone hydrochloride (1:1). With the CAS registry number 456-00-8, it is also named as 2-Amino-4'-fluoroacetophenone hydrochloride. The product's category is Aromatic Acetophenones & Derivatives (substituted). In addition, its molecular formula is C₈H₈FNO^.HCl and molecular weight is 189.61.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 2; (6)ACD/KOC (pH 5.5): 3; (7)ACD/KOC (pH 7.4): 53; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 43.09 Å²; (12)Flash Point: 133.2 °C; (13)Melting Point: 235-238 °C; (14)Enthalpy of Vaporization: 54.72 kJ/mol; (15)Boiling Point: 296.6 °C at 760 mmHg; (16)Vapour Pressure: 0.00107 mmHg at 25 °C.

Preparation of Ethanone,2-amino-1-(4-fluorophenyl)-, hydrochloride (1:1): this chemical can be prepared by 5-(4-Fluoro-phenyl)-oxazole-4-carboxylic acid methyl ester.

This reaction needs HCl. The yield is 60 %.

Uses of Ethanone,2-amino-1-(4-fluorophenyl)-, hydrochloride (1:1): it can react with Thiocyanic acid; potassium salt to get 4-(4-Fluoro-phenyl)-1,3-dihydro-imidazole-2-thione.

This reaction needs 10percent aq. HCl by heating for 2 hours. The yield is 52 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: Cl.O=C(CN)c1ccc(F)cc1
(2)InChI: InChI=1/C8H8FNO.ClH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4H,5,10H2;1H
(3)InChIKey: KQROOJFZQSQJMM-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C8H8FNO.ClH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4H,5,10H2;1H
(5)Std. InChIKey: KQROOJFZQSQJMM-UHFFFAOYSA-N