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

• ChemBase ID: 237372
• Molecular Formular: C8H6Cl2N4
• Molecular Mass: 229.06604
• Monoisotopic Mass: 227.99695157
• SMILES: n1nc(n[nH]1)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)Cc1n[nH]nn1
• InChI: InChI=1S/C8H6Cl2N4/c9-6-2-1-5(3-7(6)10)4-8-11-13-14-12-8/h1-3H,4H2,(H,11,12,13,14)
• InChIKey: MVQKYNNNQDIQBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11199125
• PubChem SID: 164293282
• PubChem CID: 29009779

CALCULATED PROPERTIES

• Acid pKa: 7.28145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0368474
• LogD (pH = 7.4): 2.6951885
• Log P: 3.04377
• Molar Refractivity: 56.965 cm^3
• Polarizability: 20.614521 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.92

Product Information

• Purity: 95%