2-(2-AMINOETHYL)BENZOIC ACID HYDROCHLORIDE

The Benzoic acid, 2-(2-aminoethyl)-, hydrochloride (1:1), with the CAS registry number 102879-42-5, is also known as 2-(Aminoethyl)-benzoic acid hydrochloride. This chemical's molecular formula is C₉H₁₂ClNO₂ and molecular weight is 201.65008. What's more, its IUPAC name is 2-(2-Aminoethyl)benzoic acid hydrochloride.

Physical properties about Benzoic acid, 2-(2-aminoethyl)-, hydrochloride (1:1) are: (1)H-Bond Donor 3; (2)H-Bond Acceptor 3; (3)Rotatable Bond Count 3; (4)Exact Mass 201.055656; (5)MonoIsotopic Mass 201.055656; (6)Topological Polar Surface Area 63.3; (7)Heavy Atom Count 13; (8)Formal Charge 0; (9)Complexity 159; (10)Isotope Atom Count 0; (11)Defined Atom StereoCenter Count 0; (12)Undefined Atom StereoCenter Count 0; (13)Defined Bond StereoCenter Count 0; (14)Undefined Bond StereoCenter Count 0; (15)Covalently-Bonded Unit Count 2.

Preparation of Benzoic acid, 2-(2-aminoethyl)-, hydrochloride (1:1): this chemical is prepared by 3, 4-Dihydro-2H-isoquinolin-1-one. The reaction needs reagent aq. HCl. Besides, the reaction time is 42 hours with reaction temperature of 165 °C. The yield is about 59 %.

Uses of Benzoic acid, 2-(2-aminoethyl)-, hydrochloride (1:1): it is used to produce other chemicals. For example, it is used to produce 2-[2-(2, 2, 2-Trifluoro-acetylamino)-ethyl]-benzoic acid. The reaction needs reagent Et₃N and solvent Methanol. The reaction time is 20.5 hours with reaction temperature of 20 °C. The yield is about 69 %.

You can still convert the following datas into molecular structure:
(1) SMILES: c1ccc(c(c1)CCN)C(=O)O.Cl
(2) InChI: InChI=1/C9H11NO2.ClH/c10-6-5-7-3-1-2-4-8(7)9(11)12;/h1-4H,5-6,10H2,(H,11,12);1H
(3) InChIKey: AENKFPBBHKVUPD-UHFFFAOYAM