3-(chloromethyl)-6-phenoxypyridazine hydrochloride

• ChemBase ID: 245335
• Molecular Formular: C11H10Cl2N2O
• Molecular Mass: 257.1159
• Monoisotopic Mass: 256.01701831
• SMILES: n1nc(ccc1Oc1ccccc1)CCl.Cl
• Canonical SMILES: ClCc1ccc(nn1)Oc1ccccc1.Cl
• InChI: InChI=1S/C11H9ClN2O.ClH/c12-8-9-6-7-11(14-13-9)15-10-4-2-1-3-5-10;/h1-7H,8H2;1H
• InChIKey: BKVSPRPAHBTFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-6-phenoxypyridazine hydrochloride
• IUPAC Traditional name: 3-(chloromethyl)-6-phenoxypyridazine hydrochloride
• Synonyms: 3-(chloromethyl)-6-phenoxypyridazine hydrochloride

Database IDs

• MDL Number: MFCD23144038
• PubChem SID: 164301245
• PubChem CID: 71757687

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.539261
• LogD (pH = 7.4): 2.539262
• Log P: 2.539262
• Molar Refractivity: 59.6634 cm^3
• Polarizability: 22.539814 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.078

Product Information

• Purity: 95%