1-chloro-5-fluoro-2-methoxy-4-nitrobenzene

• ChemBase ID: 42180
• Molecular Formular: C7H5ClFNO3
• Molecular Mass: 205.5709032
• Monoisotopic Mass: 204.99419893
• SMILES: c1(c(cc(c(c1)OC)Cl)F)[N+](=O)[O-]
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1Cl)F
• InChI: InChI=1S/C7H5ClFNO3/c1-13-7-3-6(10(11)12)5(9)2-4(7)8/h2-3H,1H3
• InChIKey: CRONHBXGPYQWHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5-fluoro-2-methoxy-4-nitrobenzene
• IUPAC Traditional name: 1-chloro-5-fluoro-2-methoxy-4-nitrobenzene
• Synonyms: 1-Chloro-5-fluoro-2-methoxy-4-nitrobenzene; 2-Chloro-4-fluoro-5-nitroanisole

Database IDs

• CAS Number: 135-02-4; 84478-76-2
• MDL Number: MFCD03425810
• PubChem SID: 162046943
• PubChem CID: 2779295

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5023053
• LogD (pH = 7.4): 2.5023053
• Log P: 2.5023053
• Molar Refractivity: 44.8671 cm^3
• Polarizability: 16.562777 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 75 °C; 72-75°C

Safety Information

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

Product Information

• Purity: >95%