1-(3-bromophenyl)-1,2-dihydropyridazine

• ChemBase ID: 76897
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: n1(c2cccc(c2)Br)cccc[nH]1
• Canonical SMILES: Brc1cccc(c1)n1cccc[nH]1
• InChI: InChI=1S/C10H9BrN2/c11-9-4-3-5-10(8-9)13-7-2-1-6-12-13/h1-8,12H
• InChIKey: KARBMIWLGXWJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-1,2-dihydropyridazine
• IUPAC Traditional name: 1-(3-bromophenyl)-2H-pyridazine
• Synonyms: 1-(3-Bromophenyl)-1,2-dihydropyridazine

Database IDs

• MDL Number: MFCD09864813
• PubChem SID: 162041796
• PubChem CID: 26369897

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2740512
• LogD (pH = 7.4): 0.59260833
• Log P: 2.833989
• Molar Refractivity: 79.2475 cm^3
• Polarizability: 21.485777 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant