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82225-32-9

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Basic Information
CAS No.: 82225-32-9
Name: Propargyl 4-bromobenzamide
Article Data: 16
Molecular Structure:
Molecular Structure of 82225-32-9 (Propargyl 4-bromobenzamide)
Formula: C10H8BrNO
Molecular Weight: 238.084
Synonyms: Propargyl 4-bromobenzamide;
Density: 1.462 g/cm3
Boiling Point: 363.8 °C at 760 mmHg
Flash Point: 173.8 °C
Hazard Symbols: IrritantXi
PSA: 29.10000
LogP: 2.20300
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Specification

The 4-Bromo-N-prop-2-ynyl-benzamide, with the CAS registry number of 82225-32-9, is also known as Propargyl 4-bromobenzamide. It belongs to the product categories of Blocks; Bromides; Carboxes. Its molecular formula is C10H8BrNO and molecular weight is 238.0806. What's more, its IUPAC name is 4-Bromo-N-prop-2-ynylbenzamide.

Physical properties about the 4-Bromo-N-prop-2-ynyl-benzamide are: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.18; (4)ACD/LogD (pH 7.4): 2.18; (5)ACD/BCF (pH 5.5): 26.84; (6)ACD/BCF (pH 7.4): 26.84; (7)ACD/KOC (pH 5.5): 366.74; (8)ACD/KOC (pH 7.4): 366.74; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 54.65 cm3; (15)Molar Volume: 162.7 cm3; (16)Surface Tension: 48.4 dyne/cm; (17)Density: 1.462 g/cm3; (18)Flash Point: 173.8 °C; (19)Enthalpy of Vaporization: 60.99 kJ/mol; (20)Boiling Point: 363.8 °C at 760 mmHg; (21)Vapour Pressure: 1.75E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccc(Br)cc1)NCC#C
(2) InChI: InChI=1/C10H8BrNO/c1-2-7-12-10(13)8-3-5-9(11)6-4-8/h1,3-6H,7H2,(H,12,13)
(3) InChIKey: PIBNSCVOQQZLNJ-UHFFFAOYAZ