4-[2-(trichloromethoxy)ethyl]pyridine hydrobromide

• ChemBase ID: 83468
• Molecular Formular: C8H9BrCl3NO
• Molecular Mass: 321.42616
• Monoisotopic Mass: 318.89330895
• SMILES: O(C(Cl)(Cl)Cl)CCc1ccncc1.Br
• Canonical SMILES: ClC(OCCc1ccncc1)(Cl)Cl.Br
• InChI: InChI=1S/C8H8Cl3NO.BrH/c9-8(10,11)13-6-3-7-1-4-12-5-2-7;/h1-2,4-5H,3,6H2;1H
• InChIKey: REQYEBOHKGIKMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(trichloromethoxy)ethyl]pyridine hydrobromide
• IUPAC Traditional name: 4-[2-(trichloromethoxy)ethyl]pyridine hydrobromide
• Synonyms: 4-[2-(Trichloromethoxy)ethyl]pyridine hydrobromide

Database IDs

• MDL Number: MFCD00101721
• PubChem SID: 162070586
• PubChem CID: 44118960

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1299686
• LogD (pH = 7.4): 3.3671389
• Log P: 3.371562
• Molar Refractivity: 36.8303 cm^3
• Polarizability: 21.241589 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant