(Z)-3,4-difluoro-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 258920
• Molecular Formular: C7H6F2N2O
• Molecular Mass: 172.1321464
• Monoisotopic Mass: 172.04481926
• SMILES: C(=N\O)(/c1cc(c(cc1)F)F)\N
• Canonical SMILES: O/N=C(/c1ccc(c(c1)F)F)\N
• InChI: InChI=1S/C7H6F2N2O/c8-5-2-1-4(3-6(5)9)7(10)11-12/h1-3,12H,(H2,10,11)
• InChIKey: OGCLGUHODKKLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-3,4-difluoro-N'-hydroxybenzene-1-carboximidamide; 3,4-difluoro-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-3,4-difluoro-N'-hydroxybenzene-1-carboximidamide; 3,4-difluoro-N'-hydroxybenzenecarboximidamide
• Synonyms: 3,4-difluoro-N'-hydroxybenzene-1-carboximidamide; 3,4-Difluorobenzamidoxime; 3,4-二氟苄胺肟

Database IDs

• MDL Number: MFCD05662981; MFCD06660194
• PubChem SID: 164314830
• PubChem CID: 17750753

CALCULATED PROPERTIES

• Acid pKa: 8.850868
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1342369
• LogD (pH = 7.4): 1.1594862
• Log P: 1.1759365
• Molar Refractivity: 39.513 cm^3
• Polarizability: 14.243051 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.24

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 97%