2-(2-bromophenyl)-2-(6-chloropyridazin-3-yl)acetonitrile

• ChemBase ID: 40980
• Molecular Formular: C12H7BrClN3
• Molecular Mass: 308.56108
• Monoisotopic Mass: 306.95118692
• SMILES: C(c1c(Br)cccc1)(c1nnc(cc1)Cl)C#N
• Canonical SMILES: N#CC(c1ccccc1Br)c1ccc(nn1)Cl
• InChI: InChI=1S/C12H7BrClN3/c13-10-4-2-1-3-8(10)9(7-15)11-5-6-12(14)17-16-11/h1-6,9H
• InChIKey: ONAWCCQCISRDPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)-2-(6-chloropyridazin-3-yl)acetonitrile
• IUPAC Traditional name: 2-(2-bromophenyl)-2-(6-chloropyridazin-3-yl)acetonitrile
• Synonyms: 2-(2-bromophenyl)-2-(6-chloro-3-pyridazinyl)acetonitrile; 2-(2-Bromophenyl)-2-(6-chloro-3-pyridazinyl)-acetonitrile

Database IDs

• CAS Number: 338405-54-2
• MDL Number: MFCD00173449
• PubChem SID: 162045743
• PubChem CID: 6409734

CALCULATED PROPERTIES

• Acid pKa: 9.769411
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1270921
• LogD (pH = 7.4): 3.125266
• Log P: 3.1271157
• Molar Refractivity: 71.8377 cm^3
• Polarizability: 26.458609 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127-129°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%