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29048-34-8

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Basic Information
CAS No.: 29048-34-8
Name: 5-(2-NITROPHENYL)-2-FURANCARBOXYLIC ACID
Article Data: 17
Molecular Structure:
Molecular Structure of 29048-34-8 (5-(2-NITROPHENYL)-2-FURANCARBOXYLIC ACID)
Formula: C11H7NO5
Molecular Weight: 233.18
Synonyms: 2-Furoicacid, 5-(o-nitrophenyl)- (8CI);5-(2-Nitrophenyl)-2-furancarboxylic acid;5-(2-Nitrophenyl)-2-furoic acid;5-(o-Nitrophenyl)-2-furancarboxylic acid;
Density: 1.44g/cm3
Melting Point: 216-219 °C(lit.)
Boiling Point: 433.4°C at 760mmHg
Flash Point: 215.9°C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: S26-36
PSA: 96.26000
LogP: 3.07620
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Specification

The 5-(2-Nitrophenyl)-2-furoic acid, with CAS registry number of 29048-34-8, has the systematic name of 5-(2-nitrophenyl)furan-2-carboxylic acid. And its IUPAC name is the same one. Besides this, it is also named 2-Furancarboxylic acid, 5-(2-nitrophenyl)-. Its melting point is 216-219°C(lit.).

Physical properties about this chemical are: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.07; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 85.26 Å2; (11)Index of Refraction: 1.616; (12)Molar Refractivity: 56.61 cm3; (13)Molar Volume: 161.8 cm3; (14)Polarizability: 22.44×10-24cm3; (15)Surface Tension: 60.8 dyne/cm; (16)Enthalpy of Vaporization: 72.66 kJ/mol; (17)Vapour Pressure: 2.79E-08 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 5-(2-Nitrophenyl)-2-furoic acid irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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=C(O)c2oc(c1c([N+]([O-])=O)cccc1)cc2
(2)InChI: InChI=1/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,13,14)
(3)InChIKey: XUFDYUSOQQYQRL-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,13,14)
(5)Std. InChIKey: XUFDYUSOQQYQRL-UHFFFAOYSA-N