1-(4-chloro-3-nitrophenyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 255668
• Molecular Formular: C7H4ClN5O2
• Molecular Mass: 225.59196
• Monoisotopic Mass: 225.00535207
• SMILES: c1([N+](=O)[O-])cc(n2nnnc2)ccc1Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)n1cnnn1
• InChI: InChI=1S/C7H4ClN5O2/c8-6-2-1-5(3-7(6)13(14)15)12-4-9-10-11-12/h1-4H
• InChIKey: MKEPUUMWQHWBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-nitrophenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-(4-chloro-3-nitrophenyl)-1,2,3,4-tetrazole
• Synonyms: 1-(4-chloro-3-nitrophenyl)-1H-tetrazole

Database IDs

• MDL Number: MFCD00607032
• PubChem SID: 164311578
• PubChem CID: 1211310

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.554699
• LogD (pH = 7.4): 1.5546991
• Log P: 1.5546991
• Molar Refractivity: 55.1224 cm^3
• Polarizability: 19.588541 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.549

Product Information

• Purity: 95%