4-fluoro-N-hydroxybenzene-1-carbonimidoyl chloride

• ChemBase ID: 100621
• Molecular Formular: C7H5ClFNO
• Molecular Mass: 173.5721032
• Monoisotopic Mass: 173.00436969
• SMILES: Fc1ccc(cc1)/C(=N/O)/Cl
• Canonical SMILES: O/N=C(/c1ccc(cc1)F)\Cl
• InChI: InChI=1S/C7H5ClFNO/c8-7(10-11)5-1-3-6(9)4-2-5/h1-4,11H
• InChIKey: VDMJCVUEUHKGOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-hydroxybenzene-1-carbonimidoyl chloride
• IUPAC Traditional name: 4-fluoro-N-hydroxybenzenecarbonimidoyl chloride
• Synonyms: alpha-Chloro-4-fluorobenzaldoxime

Database IDs

• CAS Number: 42202-95-9
• MDL Number: MFCD02179417
• PubChem SID: 162087746
• PubChem CID: 5706360

CALCULATED PROPERTIES

• Acid pKa: 6.450381
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2703993
• LogD (pH = 7.4): 1.3364576
• Log P: 2.3163402
• Molar Refractivity: 41.2108 cm^3
• Polarizability: 15.19245 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant