1-(chloromethyl)-2-fluoro-3-nitrobenzene

• ChemBase ID: 180400
• Molecular Formular: C7H5ClFNO2
• Molecular Mass: 189.5715032
• Monoisotopic Mass: 188.99928431
• SMILES: C(c1c(c(ccc1)[N+](=O)[O-])F)Cl
• Canonical SMILES: ClCc1cccc(c1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H5ClFNO2/c8-4-5-2-1-3-6(7(5)9)10(11)12/h1-3H,4H2
• InChIKey: VSKUTYKGLMWRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2-fluoro-3-nitrobenzene
• IUPAC Traditional name: 1-(chloromethyl)-2-fluoro-3-nitrobenzene
• Synonyms: 2-Fluoro-3-nitrobenzyl chloride

Database IDs

• CAS Number: 1020718-00-6
• PubChem SID: 164236310
• PubChem CID: 29919249

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.643174
• LogD (pH = 7.4): 2.643174
• Log P: 2.643174
• Molar Refractivity: 43.466 cm^3
• Polarizability: 15.722971 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true