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21871-47-6

Basic Information
CAS No.: 21871-47-6
Name: 5-Benzylthio-1H-tetrazole
Article Data: 19
Molecular Structure:
Molecular Structure of 21871-47-6 (5-Benzylthio-1H-tetrazole)
Formula: C8H8N4S
Molecular Weight: 192.244
Synonyms: 1H-Tetrazole,5-(benzylthio)- (8CI);1H-Tetrazole, 5-[(phenylmethyl)thio]- (9CI);Tetrazole,5-(benzylthio)- (6CI,7CI);5-Benzylmercapto-1,2,3,4-tetrazole;NSC 282041;
EINECS: 606-853-0
Density: 1.38 g/cm3
Melting Point: 135-138 °C
Boiling Point: 389.3 °C at 760 mmHg
Flash Point: 189.2 °C
Hazard Symbols: HarmfulXn; IrritantXi; FlammableF
Risk Codes: 11-20/21/22-36-36/37/38
Safety: 26-36
Transport Information: UN 1648 3/PG 2
PSA: 79.76000
LogP: 1.49200
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  • 2H-Tetrazole,5-[(phenylmethyl)thio]-

  • Casno:

    21871-47-6

    2H-Tetrazole,5-[(phenylmethyl)thio]-

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Specification

The 2H-Tetrazole,5-[(phenylmethyl)thio]-, with CAS registry number 21871-47-6, belongs to the following product categories: (1)Pharmacetical; (2)Building Blocks; (3)Heterocyclic Building Blocks; (4)Tetrazoles; (5)Solvents and Mixtures for Peptide Synthesis; (6)Peptide Synthesis; (7)Specialty Synthesis. It has the systematic name of 5-(benzylsulfanyl)-2H-tetrazole. And the chemical formula of this chemical is C8H8N4S.

Physical properties of 2H-Tetrazole,5-[(phenylmethyl)thio]-: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.46; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 9.35; (7)ACD/KOC (pH 7.4): 2.66; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 68.9 Å2; (12)Index of Refraction: 1.66; (13)Molar Refractivity: 51.42 cm3; (14)Molar Volume: 139.2 cm3; (15)Polarizability: 20.38×10-24cm3; (16)Surface Tension: 81 dyne/cm; (17)Density: 1.38 g/cm3; (18)Flash Point: 189.2 °C; (19)Enthalpy of Vaporization: 63.86 kJ/mol; (20)Boiling Point: 389.3 °C at 760 mmHg; (21)Vapour Pressure: 2.88E-06 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 2H-Tetrazole,5-[(phenylmethyl)thio]- is highly flammable. And this chemical irritates to eyes, respiratory system and skin. It is also harmful by inhalation, in contact with skin and if swallowed. 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: S(c1nnnn1)Cc2ccccc2
(2)InChI: InChI=1/C8H8N4S/c1-2-4-7(5-3-1)6-13-8-9-11-12-10-8/h1-5H,6H2,(H,9,10,11,12)
(3)InChIKey: GXGKKIPUFAHZIZ-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C8H8N4S/c1-2-4-7(5-3-1)6-13-8-9-11-12-10-8/h1-5H,6H2,(H,9,10,11,12)
(5)Std. InChIKey: GXGKKIPUFAHZIZ-UHFFFAOYSA-N