N-hydroxy-2-(trifluoromethyl)benzene-1-carbonimidoyl chloride

• ChemBase ID: 44338
• Molecular Formular: C8H5ClF3NO
• Molecular Mass: 223.5796096
• Monoisotopic Mass: 223.00117613
• SMILES: c1(ccccc1/C(=N/O)/Cl)C(F)(F)F
• Canonical SMILES: O/N=C(/c1ccccc1C(F)(F)F)\Cl
• InChI: InChI=1S/C8H5ClF3NO/c9-7(13-14)5-3-1-2-4-6(5)8(10,11)12/h1-4,14H/b13-7-
• InChIKey: QKICFEIYQLMRAK-QPEQYQDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-2-(trifluoromethyl)benzene-1-carbonimidoyl chloride; (Z)-N-hydroxy-2-(trifluoromethyl)benzene-1-carbonimidoyl chloride
• IUPAC Traditional name: N-hydroxy-2-(trifluoromethyl)benzenecarbonimidoyl chloride; (Z)-N-hydroxy-2-(trifluoromethyl)benzene-1-carbonimidoyl chloride
• Synonyms: N-Hydroxy-2-(trifluoromethyl)benzenecarboximidoyl chloride; N-Hydroxy-2-(trifluoromethyl)-benzenecarboximidoylchloride

Database IDs

• CAS Number: 74467-04-2
• MDL Number: MFCD09027157
• PubChem SID: 162049101
• PubChem CID: 12594315

CALCULATED PROPERTIES

• Acid pKa: 5.399155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6994102
• LogD (pH = 7.4): 1.1989715
• Log P: 3.0514867
• Molar Refractivity: 46.9681 cm^3
• Polarizability: 16.799946 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C

Safety Information

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

Product Information

• Purity: >95%