5-(2-azido-6-chlorophenyl)-2H-1,2,3,4-tetrazole

• ChemBase ID: 267705
• Molecular Formular: C7H4ClN7
• Molecular Mass: 221.60656
• Monoisotopic Mass: 221.02167084
• SMILES: c1(nn[nH]n1)c1c(N=[N+]=[N-])cccc1Cl
• Canonical SMILES: [N-]=[N+]=Nc1cccc(c1c1n[nH]nn1)Cl
• InChI: InChI=1S/C7H4ClN7/c8-4-2-1-3-5(10-13-9)6(4)7-11-14-15-12-7/h1-3H,(H,11,12,14,15)
• InChIKey: NCDDDDHHUCILSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-azido-6-chlorophenyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(2-azido-6-chlorophenyl)-2H-1,2,3,4-tetrazole
• Synonyms: 5-(2-azido-6-chlorophenyl)-2H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD16547621
• PubChem SID: 164323615
• PubChem CID: 47003086

CALCULATED PROPERTIES

• Acid pKa: 7.0684133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8086336
• LogD (pH = 7.4): 2.3475957
• Log P: 2.909181
• Molar Refractivity: 68.5126 cm^3
• Polarizability: 19.902794 Å^3
• Polar Surface Area: 83.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.775

Product Information

• Purity: 95%