4-(4-chloro-3-fluorophenyl)benzohydrazide

• ChemBase ID: 44031
• Molecular Formular: C13H10ClFN2O
• Molecular Mass: 264.6827032
• Monoisotopic Mass: 264.04656885
• SMILES: C(=O)(c1ccc(c2cc(c(cc2)Cl)F)cc1)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C13H10ClFN2O/c14-11-6-5-10(7-12(11)15)8-1-3-9(4-2-8)13(18)17-16/h1-7H,16H2,(H,17,18)
• InChIKey: WWPOOMPCKOTZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-3-fluorophenyl)benzohydrazide
• IUPAC Traditional name: 4-(4-chloro-3-fluorophenyl)benzohydrazide
• Synonyms: 4'-Chloro-3'-fluoro[1,1'-biphenyl]-4-carbohydrazide

Database IDs

• MDL Number: MFCD12827796
• PubChem SID: 162048794
• PubChem CID: 45588325

CALCULATED PROPERTIES

• Acid pKa: 14.336646
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9204953
• LogD (pH = 7.4): 2.9213712
• Log P: 2.9213824
• Molar Refractivity: 69.7779 cm^3
• Polarizability: 27.075302 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202 °C; 200-202°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%