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Propanamide, 3-chloro-

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Name

Propanamide, 3-chloro-

EINECS 227-542-2
CAS No. 5875-24-1 Density 1.191 g/cm3
PSA 43.09000 LogP 0.80090
Solubility N/A Melting Point 98-101 °C (lit.)
Formula C3H6ClNO Boiling Point 286.2 °C at 760 mmHg
Molecular Weight 107.54 Flash Point 126.9 °C
Transport Information UN 2811 Appearance N/A
Safety 45 Risk Codes 25
Molecular Structure Molecular Structure of 5875-24-1 (3-CHLOROPROPIONAMIDE) Hazard Symbols ToxicT
Synonyms

Propionamide,3-chloro- (6CI,7CI,8CI);3-Chloropropanamide;3-Chloropropionamide;NSC 401789;β-Chloropropionamide;

Article Data 16

Propanamide, 3-chloro- Specification

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

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