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2-Furancarboxaldehyde,5-[(4-bromophenyl)thio]-

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Name

2-Furancarboxaldehyde,5-[(4-bromophenyl)thio]-

EINECS N/A
CAS No. 56656-94-1 Density 1.63 g/cm3
PSA 55.51000 LogP 4.00580
Solubility N/A Melting Point 78-80 °C
Formula C11H7BrO2S Boiling Point 420.9 °C at 760 mmHg
Molecular Weight 283.145 Flash Point 208.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 56656-94-1 (5-[(4-BROMOPHENYL)SULFANYL]-2-FURALDEHYDE) Hazard Symbols N/A
Synonyms

5-[(4-Bromophenyl)thio]-2-furaldehyde;

 

2-Furancarboxaldehyde,5-[(4-bromophenyl)thio]- Specification

The 2-Furancarboxaldehyde, 5-[(4-bromophenyl)thio]-, with the CAS registry number 56656-94-1, is also known as 5-[(4-Bromophenyl)sulfanyl]furan-2-carbaldehyde. This chemical's molecular formula is C11H7BrO2S and molecular weight is 283.14. What's more, its IUPAC name is 5-(4-Bromophenyl)sulfanylfuran-2-carbaldehyde.

Physical properties about 2-Furancarboxaldehyde, 5-[(4-bromophenyl)thio]- are: (1)ACD/LogP: 4.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.05; (4)ACD/LogD (pH 7.4): 4.05; (5)ACD/BCF (pH 5.5): 710.39; (6)ACD/BCF (pH 7.4): 710.39; (7)ACD/KOC (pH 5.5): 3825.65; (8)ACD/KOC (pH 7.4): 3825.65; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.51 Å2; (13)Index of Refraction: 1.67; (14)Molar Refractivity: 64.64 cm3; (15)Molar Volume: 172.9 cm3; (16)Polarizability: 25.62×10-24 cm3; (17)Surface Tension: 60.9 dyne/cm; (18)Density: 1.63 g/cm3; (19)Flash Point: 208.3 °C; (20)Enthalpy of Vaporization: 67.48 kJ/mol; (21)Boiling Point: 420.9 °C at 760 mmHg; (22)Vapour Pressure: 2.72E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc2ccc(Sc1oc(cc1)C=O)cc2
(2) InChI: InChI=1/C11H7BrO2S/c12-8-1-4-10(5-2-8)15-11-6-3-9(7-13)14-11/h1-7H
(3) InChIKey: OPRPLUWSLMRQRM-UHFFFAOYAC

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