2-[2-(4-fluorophenyl)hydrazin-1-ylidene]acetic acid

• ChemBase ID: 267887
• Molecular Formular: C8H7FN2O2
• Molecular Mass: 182.1517832
• Monoisotopic Mass: 182.04915569
• SMILES: C(=N\Nc1ccc(F)cc1)/C(=O)O
• Canonical SMILES: OC(=O)/C=N/Nc1ccc(cc1)F
• InChI: InChI=1S/C8H7FN2O2/c9-6-1-3-7(4-2-6)11-10-5-8(12)13/h1-5,11H,(H,12,13)
• InChIKey: XPKDHLDDJGUSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-fluorophenyl)hydrazin-1-ylidene]acetic acid
• IUPAC Traditional name: [2-(4-fluorophenyl)hydrazin-1-ylidene]acetic acid
• Synonyms: 2-[2-(4-fluorophenyl)hydrazin-1-ylidene]acetic acid

Database IDs

• MDL Number: MFCD16622044
• PubChem SID: 164323797
• PubChem CID: 47003147

CALCULATED PROPERTIES

• Acid pKa: 3.4308302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0656032
• LogD (pH = 7.4): -1.2710844
• Log P: 2.1238916
• Molar Refractivity: 45.4541 cm^3
• Polarizability: 16.175718 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 0.954

Product Information

• Purity: 95%