5-[(2-methylphenyl)methyl]-2H-1,2,3,4-tetrazole

• ChemBase ID: 241206
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1nc(n[nH]1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Cc1n[nH]nn1
• InChI: InChI=1S/C9H10N4/c1-7-4-2-3-5-8(7)6-9-10-12-13-11-9/h2-5H,6H2,1H3,(H,10,11,12,13)
• InChIKey: ROUDATCUSWUKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methylphenyl)methyl]-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[(2-methylphenyl)methyl]-2H-1,2,3,4-tetrazole
• Synonyms: 5-[(2-methylphenyl)methyl]-2H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD11156018
• PubChem SID: 164297116
• PubChem CID: 20794202

CALCULATED PROPERTIES

• Acid pKa: 7.2825775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4082959
• LogD (pH = 7.4): 2.067219
• Log P: 2.415201
• Molar Refractivity: 52.3966 cm^3
• Polarizability: 18.499395 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.063

Product Information

• Purity: 95%