(Z)-4-fluoro-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 54152
• Molecular Formular: C7H7FN2O
• Molecular Mass: 154.1416832
• Monoisotopic Mass: 154.05424107
• SMILES: c1(ccc(cc1)F)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccc(cc1)F)\N
• InChI: InChI=1S/C7H7FN2O/c8-6-3-1-5(2-4-6)7(9)10-11/h1-4,11H,(H2,9,10)
• InChIKey: OSUPWUQRPLIJKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-4-fluoro-N'-hydroxybenzene-1-carboximidamide; 4-fluoro-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-4-fluoro-N'-hydroxybenzene-1-carboximidamide; 4-fluoro-N'-hydroxybenzenecarboximidamide
• Synonyms: 4-Fluorobenzamidoxime; 4-Fluorobenzamidoxime; 4-Fluoro-N'-hydroxybenzenecarboximidamide; 4-Fluoro-N'-hydroxybenzamidine; 4-Fluorobenzamidoxime 93%; 4-氟苯甲酰胺肟

Database IDs

• CAS Number: 69113-32-2; 22179-78-8
• MDL Number: MFCD00216571
• PubChem SID: 162058915; 24866423
• PubChem CID: 5373403

CALCULATED PROPERTIES

• Acid pKa: 9.091176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.89776444
• LogD (pH = 7.4): 1.0207274
• Log P: 1.0332345
• Molar Refractivity: 39.2966 cm^3
• Polarizability: 14.42722 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-95°C; 92-95 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%+; 98%
• Linear Formula: FC6H4C(=NOH)NH2

DETAILS

Sigma Aldrich - 422266

Packaging
10 g in poly bottle