(Z)-2,4-difluoro-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 297539
• Molecular Formular: C7H6F2N2O
• Molecular Mass: 172.1321464
• Monoisotopic Mass: 172.04481926
• SMILES: c1cc(c(cc1F)F)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccc(cc1F)F)\N
• InChI: InChI=1S/C7H6F2N2O/c8-4-1-2-5(6(9)3-4)7(10)11-12/h1-3,12H,(H2,10,11)
• InChIKey: WFNFKOIWDXLTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2,4-difluoro-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-2,4-difluoro-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 2,4-Difluoro-N-hydroxybenzenecarboximidamide; 2,4-Difluorobenzamidoxime; 2,4-二氟-N-羟基苯草酰亚胺

Database IDs

• CAS Number: 883022-90-0
• MDL Number: MFCD05662977
• PubChem SID: 180683070
• PubChem CID: 9584563

CALCULATED PROPERTIES

• Acid pKa: 8.566413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1737732
• LogD (pH = 7.4): 1.1473359
• Log P: 1.1759365
• Molar Refractivity: 39.513 cm^3
• Polarizability: 14.24645 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

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: P280G-P305+P351+P338

Product Information

• Purity: 99%