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20000-96-8

Basic Information
CAS No.: 20000-96-8
Name: 2-Furancarboxaldehyde,5-(2-nitrophenyl)-
Molecular Structure:
Molecular Structure of 20000-96-8 (2-Furancarboxaldehyde,5-(2-nitrophenyl)-)
Formula: C11H7NO4
Molecular Weight: 217.18
Synonyms: 2-Furaldehyde,5-(o-nitrophenyl)- (8CI);5-(2-Nitrophenyl)-2-furaldehyde;5-(2-Nitrophenyl)-2-furancarboxaldehyde;5-(2-Nitrophenyl)furfural;5-(o-Nitrophenyl)-2-furaldehyde;5-(o-Nitrophenyl)furfural;
EINECS:
Density: 1.348 g/cm3
Melting Point: 94-97 °C (lit.)
Boiling Point: 389.5 °C at 760 mmHg
Flash Point: 189.3 °C
Solubility:
Appearance: orange-brown crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information:
PSA: 76.03000
LogP: 3.19050
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Specification

The 2-Furancarboxaldehyde, 5-(2-nitrophenyl)-, with the CAS registry number 20000-96-8, is also known as 5-(2-Nitrophenyl)-2-furaldehyde. It belongs to the product category of API Intermediates. This chemical's molecular formula is C11H7NO4 and molecular weight is 217.18. What's more, its IUPAC name is 5-(2-Nitrophenyl)furan-2-carbaldehyde. In addition, it must be stored in airtight containers and placed in a dry, cool place.

Physical properties about 2-Furancarboxaldehyde, 5-(2-nitrophenyl)- are: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.07; (4)ACD/LogD (pH 7.4): 2.07; (5)ACD/BCF (pH 5.5): 21.92; (6)ACD/BCF (pH 7.4): 21.92; (7)ACD/KOC (pH 5.5): 317.26; (8)ACD/KOC (pH 7.4): 317.26; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 76.03 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 56.44 cm3; (15)Molar Volume: 161 cm3; (16)Polarizability: 22.37×10-24 cm3; (17)Surface Tension: 53.3 dyne/cm; (18)Density: 1.348 g/cm3; (19)Flash Point: 189.3 °C; (20)Enthalpy of Vaporization: 63.88 kJ/mol; (21)Boiling Point: 389.5 °C at 760 mmHg; (22)Vapour Pressure: 2.84E-06 mmHg at 25 °C.

Preparation of 2-Furancarboxaldehyde, 5-(2-nitrophenyl)-: this chemical is prepared by reaction of 5-(Diethoxymethyl)-2-furylboronic acid with 1-Iodo-2-nitro-benzene. This reaction needs reagent Et3N, catalyst 10 % Pd/C and solvent Ethanol. The reaction time is 16 hours with reaction temperature of 60 °C. The yield is about 84 %.

The 2-Furancarboxaldehyde, 5-(2-nitrophenyl)- can be obtained by 5-(Diethoxymethyl)-2-furylboronic acid and 1-Iodo-2-nitro-benzene.

Uses of 2-Furancarboxaldehyde, 5-(2-nitrophenyl)-: it is used to produce other chemicals. For example, it is used to produce Furan-2-carboxylic acid {1-[5-(2-nitro-phenyl)-furan-2-yl]-methylene}-hydrazide by heating. The reaction needs solvent Ethanol. The yield is about 82 %.

2-Furancarboxaldehyde, 5-(2-nitrophenyl)- can react with Furan-2-carboxylic acid hydrazide to get Furan-2-carboxylic acid {1-[5-(2-nitro-phenyl)-furan-2-yl]-methylene}-hydrazide.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=Cc2oc(c1c([N+]([O-])=O)cccc1)cc2
(2) InChI: InChI=1/C11H7NO4/c13-7-8-5-6-11(16-8)9-3-1-2-4-10(9)12(14)15/h1-7H
(3) InChIKey: QBYRUURYXPVDAK-UHFFFAOYAY