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1H-Tetrazole,1-(3-nitrophenyl)-

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Name

1H-Tetrazole,1-(3-nitrophenyl)-

EINECS
CAS No. 14213-10-6 Density 1.534 g/cm3
Solubility Melting Point
Formula C7H5N5O2 Boiling Point 435.3 °C at 760 mmHg
Molecular Weight 191.1469 Flash Point 217.1 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 14213-10-6 (1H-Tetrazole,1-(3-nitrophenyl)-) Hazard Symbols
Synonyms

5-(4-Nitrophenyl)tetrazole;

 

1H-Tetrazole,1-(3-nitrophenyl)- Specification

The 1H-Tetrazole,1-(3-nitrophenyl)-, with the CAS registry number 14213-10-6, is also known as 5-(4-Nitrophenyl)tetrazole. This chemical's molecular formula is C7H5N5O2 and molecular weight is 191.1469. What's more, its systematic name is called 5-(4-Nitrophenyl)-2H-tetrazole.

Physical properties about 1H-Tetrazole,1-(3-nitrophenyl)- are: (1)ACD/LogP: 1.61; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.04; (4)ACD/LogD (pH 7.4): -0.39; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.01; (8)ACD/KOC (pH 7.4): 1.8; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 89.42 Å2; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 46.09 cm3; (15)Molar Volume: 124.5 cm3; (16)Polarizability: 18.27×10-24 cm3; (17)Surface Tension: 84.9 dyne/cm; (18)Density: 1.534 g/cm3; (19)Flash Point: 217.1 °C; (20)Enthalpy of Vaporization: 69.16 kJ/mol; (21)Boiling Point: 435.3 °C at 760 mmHg; (22)Vapour Pressure: 8.85E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c2ccc(c1nnnn1)cc2
(2) InChI: InChI=1/C7H5N5O2/c13-12(14)6-3-1-5(2-4-6)7-8-10-11-9-7/h1-4H,(H,8,9,10,11)
(3) InChIKey: MIUOBAHGBPSRKY-UHFFFAOYAE

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