3-CHLOROPROPIONAMIDE

The Propanamide, 3-chloro-, with the CAS registry number of 5875-24-1, is also known as β-Chloropropionamide. It belongs to the product categories of Amides; Carbonyl Compounds; Organic Building Blocks. Its EINECS registry number is 227-542-2. This chemical's molecular formula is C₃H₆ClNO and molecular weight is 107.54. What's more, its IUPAC name is 3-Chloropropanamide. In addition, it must be stored in airtight containers and placed in a dry, cool place at room temperature. Meanwhile, it should be avoided contact with light.

Physical properties about Propanamide, 3-chloro- are: (1)ACD/LogP: -0.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.64; (4)ACD/LogD (pH 7.4): -0.64; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.75; (8)ACD/KOC (pH 7.4): 10.75; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.31 Å²; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 24.36 cm³; (15)Molar Volume: 90.2 cm³; (16)Surface Tension: 38 dyne/cm; (17)Density: 1.191 g/cm³; (18)Flash Point: 126.9 °C; (19)Enthalpy of Vaporization: 52.53 kJ/mol; (20)Boiling Point: 286.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00268 mmHg at 25 °C.

Preparation: this chemical is prepared by (3-Chloro-propionyl)-carbamic acid tert-butyl ester at ambient temperature. The reaction needs reagent Trifluoroacetic acid and solvent CH₂Cl₂. The reaction time is 1 hour. The yield is about 92 %.

Uses: it is used to produce other chemicals. For example, it is used to produce N-(9H-Xanthen-9-yl)-3-chloropropanamide. This reaction needs reagent glacial CH₃COOH. Other conditions of this reaction are 1.)100 °C, 90 min; 2.)r.t., overnight. The yield is about 65 %.

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic if swallowed. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1) SMILES: ClCCC(=O)N
(2) InChI: InChI=1/C3H6ClNO/c4-2-1-3(5)6/h1-2H2,(H2,5,6)
(3) InChIKey: JQDXZJYAUSVHDH-UHFFFAOYAG