4-azido-1,2-difluorobenzene

• ChemBase ID: 278905
• Molecular Formular: C6H3F2N3
• Molecular Mass: 155.1049264
• Monoisotopic Mass: 155.02950355
• SMILES: [N+](=[N-])=Nc1cc(c(cc1)F)F
• Canonical SMILES: [N-]=[N+]=Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C6H3F2N3/c7-5-2-1-4(10-11-9)3-6(5)8/h1-3H
• InChIKey: KWGGBXMOCDSLFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azido-1,2-difluorobenzene
• IUPAC Traditional name: 4-azido-1,2-difluorobenzene
• Synonyms: 4-azido-1,2-difluorobenzene

Database IDs

• MDL Number: MFCD11207341
• PubChem SID: 164334815
• PubChem CID: 43154610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5649736
• LogD (pH = 7.4): 2.5649736
• Log P: 2.6790192
• Molar Refractivity: 36.7784 cm^3
• Polarizability: 12.133694 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.103

Product Information

• Purity: 95%