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

• ChemBase ID: 270793
• Molecular Formular: C14H7Cl3N2
• Molecular Mass: 309.57778
• Monoisotopic Mass: 307.96748127
• SMILES: n1c(c2c(c(n1)Cl)cccc2)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1cc(ccc1Cl)c1nnc(c2c1cccc2)Cl
• InChI: InChI=1S/C14H7Cl3N2/c15-11-6-5-8(7-12(11)16)13-9-3-1-2-4-10(9)14(17)19-18-13/h1-7H
• InChIKey: UUUQPXAJMHDHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12654796
• PubChem SID: 164326703
• PubChem CID: 11120446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.830665
• LogD (pH = 7.4): 4.830667
• Log P: 4.830667
• Molar Refractivity: 80.4545 cm^3
• Polarizability: 32.713715 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 4.862

Product Information

• Purity: 95%