2,4-difluoro-5-nitrophenyl propanoate

• ChemBase ID: 40537
• Molecular Formular: C9H7F2NO4
• Molecular Mass: 231.1529864
• Monoisotopic Mass: 231.03431415
• SMILES: c1(c(cc(c(c1)OC(=O)CC)F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(OC(=O)CC)c(cc1F)F
• InChI: InChI=1S/C9H7F2NO4/c1-2-9(13)16-8-4-7(12(14)15)5(10)3-6(8)11/h3-4H,2H2,1H3
• InChIKey: QUJZSZNNEUTLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-5-nitrophenyl propanoate
• IUPAC Traditional name: 2,4-difluoro-5-nitrophenyl propanoate
• Synonyms: 2,4-Difluoro-5-nitrophenyl propionate; 2,4-Difluoro-5-[(propanoyl)oxy]nitrobenzene; 2,4-Difluoro-5-nitrophenyl propanoate; 2,4-Difluoro-5-nitrophenyl propionate

Database IDs

• MDL Number: MFCD08443941
• PubChem SID: 162045300
• PubChem CID: 18525987

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5064306
• LogD (pH = 7.4): 2.5064306
• Log P: 2.5064306
• Molar Refractivity: 49.5748 cm^3
• Polarizability: 18.199175 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%