Name: 3-CHLORO-1-BENZOTHIOPHENE-2-CARBALDEHYDE
SKU: 14006-54-3

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Basic Information

Molecular Structure:
CAS No.:	14006-54-3
Name:	3-CHLORO-1-BENZOTHIOPHENE-2-CARBALDEHYDE
Article Data:	18

Formula:	C₉H₅ Cl O S
Molecular Weight:	196.657
Synonyms:	3-Chloro-2-benzothiophenecarboxaldehyde;3-Chlorobenzo[b]thiophene-2-carboxaldehyde;3-chlorobenzo[b]thiophene-2-carbaldehyde;
Density:	1.439g/cm³
Melting Point:	112-113℃ (hexane )
Boiling Point:	331.1°Cat760mmHg
Flash Point:	154°C
Risk Codes:	25-36-43
Safety:	26-36/37-45
PSA:	45.31000
LogP:	3.36720

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Specification

The Benzo[b]thiophene-2-carboxaldehyde, 3-chloro-, with the cas registry number 14006-54-3, has the IUPAC name of 3-chloro-1-benzothiophene-2-carbaldehyde.

The physical properties of this chemical are as follows: (1)ACD/LogP: 4.49; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 45.31; (7)Index of Refraction: 1.722; (8)Molar Refractivity: 54.12 cm³; (9)Molar Volume: 136.6 cm³; (10)Polarizability: 21.45 ×10^-24 cm³; (11)Surface Tension: 56.8 dyne/cm; (12)Density: 1.439 g/cm³; (13)Flash Point: 154 °C; (14)Enthalpy of Vaporization: 57.37 kJ/mol; (15)Boiling Point: 331.1 °C at 760 mmHg; (16)Vapour Pressure: 0.00016 mmHg at 25°C; (17)Exact Mass: 195.974963; (18)MonoIsotopic Mass: 195.974963; (19)Topological Polar Surface Area: 45.3; (20)Heavy Atom Count: 12; (21)Formal Charge: 0; (22)Complexity: 185.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=C(S2)C=O)Cl
(2)InChI: InChI=1S/C9H5ClOS/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-5H
(3)InChIKey: UFTPKLPCVLXBQY-UHFFFAOYSA-N