1-(chloromethyl)-3-fluoro-5-nitrobenzene

• ChemBase ID: 291945
• Molecular Formular: C7H5ClFNO2
• Molecular Mass: 189.5715032
• Monoisotopic Mass: 188.99928431
• SMILES: O=[N+](c1cc(F)cc(CCl)c1)[O-]
• Canonical SMILES: ClCc1cc(F)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H5ClFNO2/c8-4-5-1-6(9)3-7(2-5)10(11)12/h1-3H,4H2
• InChIKey: RYCSPDIZWBMOTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3-fluoro-5-nitrobenzene
• IUPAC Traditional name: 1-(chloromethyl)-3-fluoro-5-nitrobenzene
• Synonyms: 1-(Chloromethyl)-3-fluoro-5-nitrobenzene

Database IDs

• CAS Number: 1214344-25-8
• MDL Number: MFCD13185626
• PubChem SID: 180677476
• PubChem CID: 56924386

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: 42.4618 cm^3
• Polarizability: 15.722345 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%