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3261-05-0

Basic Information
CAS No.: 3261-05-0
Name: 5-Chloro-benzofuran-3-one
Article Data: 20
Molecular Structure:
Molecular Structure of 3261-05-0 (5-Chloro-benzofuran-3-one)
Formula: C8H5ClO2
Molecular Weight: 168.579
Synonyms: 5-Chloro-3-coumaranone;5-Chlorobenzo[b]furan-3(2H)-one;5-Chlorobenzofuran-3(2H)-one;5-Chlorobenzofuran-3-one;
Density: 1.428 g/cm3
Melting Point: 117 °C
Boiling Point: 304.3 °C at 760 mmHg
Flash Point: 145.6 °C
PSA: 26.30000
LogP: 1.91510
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Specification

The CAS register number of 3(2H)-Benzofuranone,5-chloro- is 3261-05-0. It also can be called as 5-chloro-2-hydrobenzo[b]furan-3-one and the systematic name about this chemical is 5-chloro-1-benzofuran-3(2H)-one. The molecular formula about this chemical is C8H5ClO2 and the molecular weight is 168.58. It belongs to the Pharmacetical.

Physical properties about 3(2H)-Benzofuranone,5-chloro- are: (1)ACD/LogP: 2.44; (2)#H bond acceptors: 2; (3)Polar Surface Area: 26.3Å2; (4)Index of Refraction: 1.601; (5)Molar Refractivity: 40.44 cm3; (6)Molar Volume: 118 cm3; (7)Polarizability: 16.03x10-24cm3; (8)Surface Tension: 50.8 dyne/cm; (9)Enthalpy of Vaporization: 54.47 kJ/mol; (10)Boiling Point: 304.3 °C at 760 mmHg; (11)Vapour Pressure: 0.00088 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cc1c(OCC1=O)cc2
(2)InChI: InChI=1/C8H5ClO2/c9-5-1-2-8-6(3-5)7(10)4-11-8/h1-3H,4H2
(3)InChIKey: QQCUCXUMVSGDJH-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C8H5ClO2/c9-5-1-2-8-6(3-5)7(10)4-11-8/h1-3H,4H2
(5)Std. InChIKey: QQCUCXUMVSGDJH-UHFFFAOYSA-N