1-(2-fluoro-5-nitrophenyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 255667
• Molecular Formular: C7H4FN5O2
• Molecular Mass: 209.1373632
• Monoisotopic Mass: 209.03490261
• SMILES: n1(nnnc1)c1cc([N+](=O)[O-])ccc1F
• Canonical SMILES: Fc1ccc(cc1n1cnnn1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4FN5O2/c8-6-2-1-5(13(14)15)3-7(6)12-4-9-10-11-12/h1-4H
• InChIKey: PERUBVBZLRARSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-5-nitrophenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-(2-fluoro-5-nitrophenyl)-1,2,3,4-tetrazole
• Synonyms: 1-(2-fluoro-5-nitrophenyl)-1H-tetrazole

Database IDs

• MDL Number: MFCD11857763
• PubChem SID: 164311577
• PubChem CID: 39869533

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0933563
• LogD (pH = 7.4): 1.0933563
• Log P: 1.0933563
• Molar Refractivity: 50.534 cm^3
• Polarizability: 17.426105 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.179

Product Information

• Purity: 95%