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305851-04-1

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Basic Information
CAS No.: 305851-04-1
Name: 1-Benzotriazol-1-yl-3-chloropropan-2-one
Article Data: 2
Molecular Structure:
Molecular Structure of 305851-04-1 (1-Benzotriazol-1-yl-3-chloropropan-2-one)
Formula: C9H8ClN3O
Molecular Weight: 209.64
Synonyms: 1-(1H-1,2,3-Benzotriazol-1-yl)-3-chloropropan-2-one;
Density: 1.42 g/cm3
Boiling Point: 381.9 °C at 760 mmHg
Flash Point: 184.8 °C
PSA: 47.78000
LogP: 1.23920
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Specification

The 1-Benzotriazol-1-yl-3-chloropropan-2-one, with the CAS registry number 305851-04-1, is also known as 1-(1H-Benzotriazol-1-yl)-3-chloroacetone. This chemical's molecular formula is C9H8ClN3O and molecular weight is 209.6323. What's more, its systematic name is called 1-(1H-Benzotriazol-1-yl)-3-chloropropan-2-one.

Physical properties about 1-Benzotriazol-1-yl-3-chloropropan-2-one are: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 47.78 Å2; (7)Index of Refraction: 1.661; (8)Molar Refractivity: 54.43 cm3; (9)Molar Volume: 147.2 cm3; (10)Surface Tension: 54.6 dyne/cm; (11)Density: 1.42 g/cm3; (12)Flash Point: 184.8 °C; (13)Enthalpy of Vaporization: 63.03 kJ/mol; (14)Boiling Point: 381.9 °C at 760 mmHg; (15)Vapour Pressure: 4.89E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: ClCC(=O)Cn2nnc1ccccc12
(2) InChI: InChI=1/C9H8ClN3O/c10-5-7(14)6-13-9-4-2-1-3-8(9)11-12-13/h1-4H,5-6H2
(3) InChIKey: INRLHOWDOGFXJJ-UHFFFAOYAQ