1-fluoro-2,4-dimethoxy-5-nitrobenzene

• ChemBase ID: 54678
• Molecular Formular: C8H8FNO4
• Molecular Mass: 201.1518232
• Monoisotopic Mass: 201.04373596
• SMILES: c1(c(cc(c(c1)F)OC)OC)[N+](=O)[O-]
• Canonical SMILES: COc1cc(OC)c(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C8H8FNO4/c1-13-7-4-8(14-2)6(10(11)12)3-5(7)9/h3-4H,1-2H3
• InChIKey: KADJLLXINJRFKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2,4-dimethoxy-5-nitrobenzene
• IUPAC Traditional name: 1-fluoro-2,4-dimethoxy-5-nitrobenzene
• Synonyms: 1-fluoro-2,4-dimethoxy-5-nitrobenzene; 2,4-Dimethoxy-5-fluoronitrobenzene

Database IDs

• CAS Number: 195136-62-0
• MDL Number: MFCD03789118
• PubChem SID: 162059441
• PubChem CID: 2758414

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7405894
• LogD (pH = 7.4): 1.7405894
• Log P: 1.7405894
• Molar Refractivity: 46.5255 cm^3
• Polarizability: 17.11725 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-149°C; 151-153°C; 152 - 154°C
• Hydrophobicity(logP): 1.861

Safety Information

• Storage Warning: Irritant; TOXIC, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 95%; 97%