2-(naphthalen-1-yl)-3,5-diphenyl-3H-1,2λ5,3,4-tetrazol-2-ylium chloride

• ChemBase ID: 102780
• Molecular Formular: C23H17ClN4
• Molecular Mass: 384.86088
• Monoisotopic Mass: 384.11417424
• SMILES: [Cl-].c1ccc(cc1)n1nc(n[n+]1c1c2ccccc2ccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nc(n[n+]1c1cccc2c1cccc2)c1ccccc1.[Cl-]
• InChI: InChI=1S/C23H17N4.ClH/c1-3-11-19(12-4-1)23-24-26(20-14-5-2-6-15-20)27(25-23)22-17-9-13-18-10-7-8-16-21(18)22;/h1-17H;1H/q+1;/p-1
• InChIKey: RONADMZTCCPLEF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yl)-3,5-diphenyl-3H-1,2λ^5,3,4-tetrazol-2-ylium chloride; 2-(naphthalen-1-yl)-3,5-diphenyl-3H-1,2$l^{5},3,4-tetrazol-2-ylium chloride
• IUPAC Traditional name: 2-(naphthalen-1-yl)-3,5-diphenyl-1,2λ^5,3,4-tetrazol-2-ylium chloride; 2-(naphthalen-1-yl)-3,5-diphenyl-1,2$l^{5},3,4-tetrazol-2-ylium chloride
• Synonyms: 2,5-Diphenyl-3-(α-naphthyl)tetrazolium chloride; TV; Tetrazolium Violet; 2,5-Diphenyl-3-α-naphthyl-2H-tetrazolium chloride; 2,5-Diphenyl-3-(1-naphthyl)tetrazolium chloride; TETRAZOLIUM VIOLET; 四唑紫

Database IDs

• CAS Number: 1719-71-7
• EC Number: 217-008-7
• MDL Number: MFCD00011875
• PubChem SID: 24899868; 162088751
• PubChem CID: 74395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6924257
• LogD (pH = 7.4): 3.6924257
• Log P: 3.6924257
• Molar Refractivity: 140.7532 cm^3
• Polarizability: 44.17779 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247-249°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: XF8080000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 98+%

DETAILS

MP Biomedicals - 02103021

Crystalline
Purity: 98%

MP Biomedicals - 05208628

MP Biomedicals Rare Chemical collection