5-[4-(methylsulfanyl)phenyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 302571
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: CSc1ccc(cc1)c1[nH]nnn1
• Canonical SMILES: CSc1ccc(cc1)c1nnn[nH]1
• InChI: InChI=1S/C8H8N4S/c1-13-7-4-2-6(3-5-7)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)
• InChIKey: BKSCIIVDHYXBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(methylsulfanyl)phenyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[4-(methylsulfanyl)phenyl]-1H-1,2,3,4-tetrazole
• Synonyms: 5-[4-(Methylthio)phenyl]-1H-tetrazole; 5-[4-(甲基硫代)苯基]-1H-四唑

Database IDs

• CAS Number: 138689-79-9
• EC Number: 000-000-0
• MDL Number: MFCD03093097

CALCULATED PROPERTIES

• Acid pKa: 4.3016057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7987416
• LogD (pH = 7.4): 0.28386953
• Log P: 1.882023
• Molar Refractivity: 66.1791 cm^3
• Polarizability: 20.544619 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-215°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%