(E)-3-fluoro-N'-hydroxy-4-methylbenzene-1-carboximidamide

• ChemBase ID: 259742
• Molecular Formular: C8H9FN2O
• Molecular Mass: 168.1682632
• Monoisotopic Mass: 168.06989114
• SMILES: C(=N\O)(\c1cc(c(cc1)C)F)/N
• Canonical SMILES: O/N=C(\c1ccc(c(c1)F)C)/N
• InChI: InChI=1S/C8H9FN2O/c1-5-2-3-6(4-7(5)9)8(10)11-12/h2-4,12H,1H3,(H2,10,11)
• InChIKey: RCNTZYAQXVFCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-3-fluoro-N'-hydroxy-4-methylbenzene-1-carboximidamide
• IUPAC Traditional name: (E)-3-fluoro-N'-hydroxy-4-methylbenzene-1-carboximidamide
• Synonyms: 3-fluoro-N'-hydroxy-4-methylbenzene-1-carboximidamide

Database IDs

• CAS Number: 175277-86-8
• MDL Number: MFCD00673178
• PubChem SID: 164315652
• PubChem CID: 5702879

CALCULATED PROPERTIES

• Acid pKa: 9.872939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4691505
• LogD (pH = 7.4): 1.5439761
• Log P: 1.5466559
• Molar Refractivity: 44.3378 cm^3
• Polarizability: 16.180655 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.666

Product Information

• Purity: 95%