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Basic Information
CAS No.: 5381-20-4
Name: 1-Benzothiophene-3-carbaldehyde
Article Data: 29
Molecular Structure:
Molecular Structure of 5381-20-4 (1-Benzothiophene-3-carbaldehyde)
Formula: C9H6OS
Molecular Weight: 162.212
Synonyms: 1-Benzothiophene-3-carboxaldehyde;3-Benzothiophenecarboxaldehyde;3-Formylbenzo[b]thiophene;3-Thianaphthenecarboxaldehyde;Benzo[b]thiophene-3-aldehyde;Thianaphtene-3-carboxaldehyde;
EINECS: 611-051-9
Density: 1.3 g/cm3
Melting Point: 53-57 °C(lit.)
Boiling Point: 303.2 °C at 760 mmHg
Flash Point: 137.2 °C
Appearance: yellow to brown crystalline powder
Hazard Symbols: IrritantXi
PSA: 45.31000
LogP: 2.71380
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  • thianaphthene-3-carboxaldehyde

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    Name 1-Benzothiophene-3-carbaldehyde Synonyms Thianaphthene-3-carboxaldehyde; 1-Benzothiophene-3-carboxaldehyde Molecular Structure

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    5381-20-4

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Chemistry


IUPAC Name: 1-Benzothiophene-3-carbaldehyde
Molecular Formula: C9H6OS
Molecular Weight: 162.21 g/mol
Canonical SMILES: C1=CC=C2C(=C1)C(=CS2)C=O
InChI: InChI=1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H
Product Categories: Pharmaceutical Intermediates; Heterocycles; Heterocyclic Compound
XLogP3: 2.6
H-Bond Acceptor: 1
Rotatable Bond Count: 1
Exact Mass: 162.013936
MonoIsotopic Mass: 162.013936
Topological Polar Surface Area: 17.1
Heavy Atom Count: 11
Complexity: 158
Melting Point: 53-57 °C(lit.)
Index of Refraction: 1.719
Molar Refractivity: 49.23 cm3
Molar Volume: 124.6 cm3
Polarizability: 19.51×10-24 cm3
Surface Tension: 54.8 dyne/cm
Density: 1.3 g/cm3
Flash Point: 137.2 °C
Enthalpy of Vaporization: 54.35 kJ/mol
Boiling Point: 303.2 °C at 760 mmHg
Vapour Pressure of 1-Benzothiophene-3-carbaldehyde (CAS NO.5381-20-4): 0.000944 mmHg at 25 °C

Safety Profile

Hazard Codes: IrritantXi
WGK Germany: 3
Hazard Note of 1-Benzothiophene-3-carbaldehyde (CAS NO.5381-20-4): Irritant

Specification

 1-Benzothiophene-3-carbaldehyde (CAS NO.5381-20-4), its Synonyms are Thianaphthene-3-carboxaldehyde ; 1-Benzothiophene-3-carboxaldehyde ; Benzo[B]Thiophene-3-Carboxalde . It is yellow to brown crystalline powder.