(Z)-2,6-difluoro-N-hydroxybenzene-1-carbonimidoyl chloride

• ChemBase ID: 44335
• Molecular Formular: C7H4ClF2NO
• Molecular Mass: 191.5625664
• Monoisotopic Mass: 190.99494787
• SMILES: c1(/C(=N/O)/Cl)c(F)cccc1F
• Canonical SMILES: O/N=C(/c1c(F)cccc1F)\Cl
• InChI: InChI=1S/C7H4ClF2NO/c8-7(11-12)6-4(9)2-1-3-5(6)10/h1-3,12H/b11-7-
• InChIKey: QBIPVAANFKTSIG-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2,6-difluoro-N-hydroxybenzene-1-carbonimidoyl chloride; 2,6-difluoro-N-hydroxybenzene-1-carbonimidoyl chloride
• IUPAC Traditional name: (Z)-2,6-difluoro-N-hydroxybenzene-1-carbonimidoyl chloride; 2,6-difluoro-N-hydroxybenzenecarbonimidoyl chloride
• Synonyms: 2,6-Difluoro-N-hydroxybenzenecarboximidoylchloride; 2,6-Difluoro-N-hydroxybenzenecarboximidoyl chloride

Database IDs

• CAS Number: 118591-69-8
• MDL Number: MFCD09027155
• PubChem SID: 162049098
• PubChem CID: 11030630

CALCULATED PROPERTIES

• Acid pKa: 8.689916
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.458763
• LogD (pH = 7.4): 2.4374106
• Log P: 2.459042
• Molar Refractivity: 41.4272 cm^3
• Polarizability: 15.043943 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

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

Product Information

• Purity: >95%