3-chloro-6-[3-(difluoromethoxy)phenyl]pyridazine

• ChemBase ID: 241610
• Molecular Formular: C11H7ClF2N2O
• Molecular Mass: 256.6358864
• Monoisotopic Mass: 256.02149697
• SMILES: n1nc(ccc1c1cc(OC(F)F)ccc1)Cl
• Canonical SMILES: FC(Oc1cccc(c1)c1ccc(nn1)Cl)F
• InChI: InChI=1S/C11H7ClF2N2O/c12-10-5-4-9(15-16-10)7-2-1-3-8(6-7)17-11(13)14/h1-6,11H
• InChIKey: RWSHVWSBVBBPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-[3-(difluoromethoxy)phenyl]pyridazine
• IUPAC Traditional name: 3-chloro-6-[3-(difluoromethoxy)phenyl]pyridazine
• Synonyms: 3-chloro-6-[3-(difluoromethoxy)phenyl]pyridazine

Database IDs

• MDL Number: MFCD12439028
• PubChem SID: 164297520
• PubChem CID: 43583887

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.402186
• LogD (pH = 7.4): 3.4021878
• Log P: 3.402188
• Molar Refractivity: 60.8668 cm^3
• Polarizability: 23.437769 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.88

Product Information

• Purity: 95%