1-(chloromethyl)-2-fluoro-4-nitrobenzene

• ChemBase ID: 61640
• Molecular Formular: C7H5ClFNO2
• Molecular Mass: 189.5715032
• Monoisotopic Mass: 188.99928431
• SMILES: [N+](=O)(c1cc(c(cc1)CCl)F)[O-]
• Canonical SMILES: ClCc1ccc(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H5ClFNO2/c8-4-5-1-2-6(10(11)12)3-7(5)9/h1-3H,4H2
• InChIKey: HIDSJCQJOQDPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2-fluoro-4-nitrobenzene
• IUPAC Traditional name: 1-(chloromethyl)-2-fluoro-4-nitrobenzene
• Synonyms: 1-(Chloromethyl)-2-fluoro-4-nitrobenzene

Database IDs

• CAS Number: 1159607-50-7
• MDL Number: MFCD11110171
• PubChem SID: 162027381
• PubChem CID: 55264389

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: 15.722206 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: oil °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%