ethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate

• ChemBase ID: 33406
• Molecular Formular: C11H9F2NO3S
• Molecular Mass: 273.2558664
• Monoisotopic Mass: 273.02712059
• SMILES: c12oc(nc2ccc(c1F)F)SCC(=O)OCC
• Canonical SMILES: CCOC(=O)CSc1nc2c(o1)c(F)c(cc2)F
• InChI: InChI=1S/C11H9F2NO3S/c1-2-16-8(15)5-18-11-14-7-4-3-6(12)9(13)10(7)17-11/h3-4H,2,5H2,1H3
• InChIKey: NZZXHQBTINITSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate
• IUPAC Traditional name: ethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate
• Synonyms: Ethyl [(6,7-difluoro-1,3-benzoxazol-2-yl)thio]-acetate

Database IDs

• MDL Number: MFCD11696463
• PubChem SID: 160996713
• PubChem CID: 25219186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5870876
• LogD (pH = 7.4): 2.5870879
• Log P: 2.5870879
• Molar Refractivity: 61.138 cm^3
• Polarizability: 24.520363 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false