1-chloro-4-(3,4-difluorophenyl)phthalazine

• ChemBase ID: 233349
• Molecular Formular: C14H7ClF2N2
• Molecular Mass: 276.6685864
• Monoisotopic Mass: 276.02658235
• SMILES: n1c(c2c(c(n1)Cl)cccc2)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1nnc(c2c1cccc2)Cl
• InChI: InChI=1S/C14H7ClF2N2/c15-14-10-4-2-1-3-9(10)13(18-19-14)8-5-6-11(16)12(17)7-8/h1-7H
• InChIKey: JWJPQSZOGCHYIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(3,4-difluorophenyl)phthalazine
• IUPAC Traditional name: 1-chloro-4-(3,4-difluorophenyl)phthalazine
• Synonyms: 1-chloro-4-(3,4-difluorophenyl)phthalazine

Database IDs

• MDL Number: MFCD02708868
• PubChem SID: 164289259
• PubChem CID: 2323271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9079797
• LogD (pH = 7.4): 3.9079816
• Log P: 3.9079816
• Molar Refractivity: 71.2777 cm^3
• Polarizability: 28.251041 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.622

Product Information

• Purity: 95%