methyl 4-(4-fluorophenoxy)-3-nitrobenzoate

• ChemBase ID: 40410
• Molecular Formular: C14H10FNO5
• Molecular Mass: 291.2313032
• Monoisotopic Mass: 291.05430065
• SMILES: c1([N+](=O)[O-])cc(C(=O)OC)ccc1Oc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1)F
• InChI: InChI=1S/C14H10FNO5/c1-20-14(17)9-2-7-13(12(8-9)16(18)19)21-11-5-3-10(15)4-6-11/h2-8H,1H3
• InChIKey: VOPSYKKSSYANRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-fluorophenoxy)-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-(4-fluorophenoxy)-3-nitrobenzoate
• Synonyms: Methyl 4-(4-fluorophenoxy)-3-nitrobenzenecarboxylate; Methyl 4-(4-fluorophenoxy)-3-nitrobenzoate 97%

Database IDs

• MDL Number: MFCD00138765
• PubChem SID: 162045173
• PubChem CID: 2775397

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5596962
• LogD (pH = 7.4): 3.5596962
• Log P: 3.5596962
• Molar Refractivity: 71.8652 cm^3
• Polarizability: 26.736437 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103 °C; 101-103°C

Safety Information

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

Product Information

• Purity: >95%