2,3-difluoro-1-methoxy-4-nitrobenzene

• ChemBase ID: 94911
• Molecular Formular: C7H5F2NO3
• Molecular Mass: 189.1163064
• Monoisotopic Mass: 189.02374947
• SMILES: O(c1c(c(c(cc1)[N+](=O)[O-])F)F)C
• Canonical SMILES: COc1ccc(c(c1F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H5F2NO3/c1-13-5-3-2-4(10(11)12)6(8)7(5)9/h2-3H,1H3
• InChIKey: KDXIYOKCZFOFOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-1-methoxy-4-nitrobenzene
• IUPAC Traditional name: 2,3-difluoro-1-methoxy-4-nitrobenzene
• Synonyms: 2,3-Difluoro-4-methoxynitrobenzene; 2,3-Difluoro-4-nitrophenyl methyl ether; 2,3-Difluoro-4-nitroanisole

Database IDs

• CAS Number: 66684-59-1
• MDL Number: MFCD07995055
• PubChem SID: 162081565
• PubChem CID: 10103961

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0409627
• LogD (pH = 7.4): 2.0409627
• Log P: 2.0409627
• Molar Refractivity: 39.2745 cm^3
• Polarizability: 14.425578 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-99°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%