3-bromo-4-(4-methoxyphenyl)pyridine

• ChemBase ID: 92042
• Molecular Formular: C12H10BrNO
• Molecular Mass: 264.1179
• Monoisotopic Mass: 262.99457595
• SMILES: n1cc(c(cc1)c1ccc(cc1)OC)Br
• Canonical SMILES: COc1ccc(cc1)c1ccncc1Br
• InChI: InChI=1S/C12H10BrNO/c1-15-10-4-2-9(3-5-10)11-6-7-14-8-12(11)13/h2-8H,1H3
• InChIKey: OHGNCIYQZUABSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(4-methoxyphenyl)pyridine
• IUPAC Traditional name: 3-bromo-4-(4-methoxyphenyl)pyridine
• Synonyms: 3-Bromo-4-(4'-methoxyphenyl)pyridine

Database IDs

• CAS Number: 88345-97-5
• MDL Number: MFCD06659971
• PubChem SID: 162078740
• PubChem CID: 11357524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0061958
• LogD (pH = 7.4): 3.0137823
• Log P: 3.01388
• Molar Refractivity: 63.1233 cm^3
• Polarizability: 25.567429 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant