methyl 2-azido-3-(2,3-difluorophenyl)prop-2-enoate

• ChemBase ID: 247729
• Molecular Formular: C10H7F2N3O2
• Molecular Mass: 239.1782864
• Monoisotopic Mass: 239.05063292
• SMILES: C(=C\c1c(c(F)ccc1)F)(/C(=O)OC)\N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=N/C(=C\c1cccc(c1F)F)/C(=O)OC
• InChI: InChI=1S/C10H7F2N3O2/c1-17-10(16)8(14-15-13)5-6-3-2-4-7(11)9(6)12/h2-5H,1H3
• InChIKey: ZCFHCJJCQQTOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-azido-3-(2,3-difluorophenyl)prop-2-enoate
• IUPAC Traditional name: methyl 2-azido-3-(2,3-difluorophenyl)prop-2-enoate
• Synonyms: methyl 2-azido-3-(2,3-difluorophenyl)prop-2-enoate

Database IDs

• PubChem SID: 164303639
• PubChem CID: 71758290

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4580595
• LogD (pH = 7.4): 2.4580595
• Log P: 2.5721052
• Molar Refractivity: 56.5217 cm^3
• Polarizability: 20.125292 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.184

Product Information

• Purity: 95%