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5875-24-1

Basic Information
CAS No.: 5875-24-1
Name: 3-CHLOROPROPIONAMIDE
Article Data: 16
Molecular Structure:
Molecular Structure of 5875-24-1 (3-CHLOROPROPIONAMIDE)
Formula: C3H6ClNO
Molecular Weight: 107.54
Synonyms: Propionamide,3-chloro- (6CI,7CI,8CI);3-Chloropropanamide;3-Chloropropionamide;NSC 401789;β-Chloropropionamide;
EINECS: 227-542-2
Density: 1.191 g/cm3
Melting Point: 98-101 °C (lit.)
Boiling Point: 286.2 °C at 760 mmHg
Flash Point: 126.9 °C
Hazard Symbols: ToxicT
Risk Codes: 25
Safety: 45
Transport Information: UN 2811
PSA: 43.09000
LogP: 0.80090
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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