4-[(E)-2-[(3-fluorophenyl)methylidene]hydrazin-1-yl]benzoic acid

• ChemBase ID: 258728
• Molecular Formular: C14H11FN2O2
• Molecular Mass: 258.2477432
• Monoisotopic Mass: 258.08045582
• SMILES: C(=O)(c1ccc(N/N=C/c2cc(F)ccc2)cc1)O
• Canonical SMILES: Fc1cccc(c1)/C=N/Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H11FN2O2/c15-12-3-1-2-10(8-12)9-16-17-13-6-4-11(5-7-13)14(18)19/h1-9,17H,(H,18,19)/b16-9+
• InChIKey: USDCYZORRMENHX-CXUHLZMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-[(3-fluorophenyl)methylidene]hydrazin-1-yl]benzoic acid
• IUPAC Traditional name: 4-[(E)-2-[(3-fluorophenyl)methylidene]hydrazin-1-yl]benzoic acid
• Synonyms: 4-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazin-1-yl]benzoic acid

Database IDs

• MDL Number: MFCD02696391
• PubChem SID: 164314638
• PubChem CID: 9707433

CALCULATED PROPERTIES

• Acid pKa: 4.7136908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5854485
• LogD (pH = 7.4): 0.8335182
• Log P: 3.073889
• Molar Refractivity: 71.8523 cm^3
• Polarizability: 25.621061 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 3.581

Product Information

• Purity: 95%