methyl 4-azido-2,6-difluorobenzoate

• ChemBase ID: 278911
• Molecular Formular: C8H5F2N3O2
• Molecular Mass: 213.1410064
• Monoisotopic Mass: 213.03498286
• SMILES: c1(c(cc(cc1F)N=[N+]=[N-])F)C(=O)OC
• Canonical SMILES: [N-]=[N+]=Nc1cc(F)c(c(c1)F)C(=O)OC
• InChI: InChI=1S/C8H5F2N3O2/c1-15-8(14)7-5(9)2-4(12-13-11)3-6(7)10/h2-3H,1H3
• InChIKey: KNHGHIOIGRZEIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-azido-2,6-difluorobenzoate
• IUPAC Traditional name: methyl 4-azido-2,6-difluorobenzoate
• Synonyms: methyl 4-azido-2,6-difluorobenzoate

Database IDs

• MDL Number: MFCD20441528
• PubChem SID: 164334821
• PubChem CID: 22961767

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5684507
• LogD (pH = 7.4): 2.5684507
• Log P: 2.6824963
• Molar Refractivity: 48.8037 cm^3
• Polarizability: 16.684923 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.474

Product Information

• Purity: 95%