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51449-77-5

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Basic Information
CAS No.: 51449-77-5
Name: 5-(2-HYDROXYPHENYL)-1H-TETRAZOLE
Article Data: 74
Molecular Structure:
Molecular Structure of 51449-77-5 (5-(2-HYDROXYPHENYL)-1H-TETRAZOLE)
Formula: C7H6N4O
Molecular Weight: 162.151
Synonyms: 2-(1H-Tetrazol-5-yl)phenol;2-(2H-1,2,3,4-Tetrazol-5-yl)phenol;5-(2-Hydroxyphenyl)-2H-tetrazole;5-(2-Hydroxyphenyl)tetrazole;5-(o-Hydroxyphenyl)tetrazole;Phenol, o-tetrazol-5-yl- (6CI);Phenol,2-(1H-tetrazol-5-yl)- (9CI);
Density: 1.458 g/cm3
Melting Point: 230°C
Boiling Point: 391.8 °C at 760 mmHg
Flash Point: 190.8 °C
Hazard Symbols: Xn
Risk Codes: 22
PSA: 74.69000
LogP: 0.57230
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Specification

The Phenol,2-(2H-tetrazol-5-yl)-, with CAS registry number 51449-77-5, has the systematic name of 2-(2H-tetrazol-5-yl)phenol. Besides this, it is also called 1-Phenyl-5-hydroxytetrazole. And the chemical formula of this chemical is C7H6N4O.

Physical properties of Phenol,2-(2H-tetrazol-5-yl)-: (1)ACD/LogP: 1.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4; (8)ACD/KOC (pH 7.4): 3; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 74.69 Å2; (13)Index of Refraction: 1.668; (14)Molar Refractivity: 41.433 cm3; (15)Molar Volume: 111.142 cm3; (16)Polarizability: 16.425×10-24cm3; (17)Surface Tension: 85.227 dyne/cm; (18)Density: 1.459 g/cm3; (19)Flash Point: 190.765 °C; (20)Enthalpy of Vaporization: 66.654 kJ/mol; (21)Boiling Point: 391.819 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1ccccc1c2nnnn2
(2)InChI: InChI=1/C7H6N4O/c12-6-4-2-1-3-5(6)7-8-10-11-9-7/h1-4,12H,(H,8,9,10,11)
(3)InChIKey: FPUQYVARGFDCGZ-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C7H6N4O/c12-6-4-2-1-3-5(6)7-8-10-11-9-7/h1-4,12H,(H,8,9,10,11)
(5)Std. InChIKey: FPUQYVARGFDCGZ-UHFFFAOYSA-N