5-phenyl-2H-1,2,3,4-tetrazole

• ChemBase ID: 58275
• Molecular Formular: C7H6N4
• Molecular Mass: 146.14934
• Monoisotopic Mass: 146.05924621
• SMILES: c1(nn[nH]n1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11)
• InChIKey: MARUHZGHZWCEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-2H-1,2,3,4-tetrazole; 5-phenyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1H-tetrazole, 5-phenyl-
• Synonyms: 5-Phenyl-2H-tetrazole; 5-Phenyl-1H-tetrazole; 5-Phenyl-1H-tetrazole; 18039-42-4; 5-苯基-1H-四唑; 5-苯基-1H-四氮唑

Database IDs

• CAS Number: 18039-42-4
• EC Number: 241-950-8
• MDL Number: MFCD01451271; MFCD00022388
• PubChem SID: 162063038; 24861523
• PubChem CID: 87425

CALCULATED PROPERTIES

• Acid pKa: 7.470439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9481227
• LogD (pH = 7.4): 1.6956408
• Log P: 1.9526162
• Molar Refractivity: 53.4202 cm^3
• Polarizability: 15.655469 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C; 216 °C (dec.)(lit.); 216°C; ca 215°C dec.
• Hydrophobicity(logP): 1.645

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: XF7538750
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 26-36/37; 36
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%; 99%
• Empirical Formula (Hill Notation): C7H6N4

DETAILS

Sigma Aldrich - 347744

Packaging
25, 100 g in poly bottle