2-(3-bromophenoxy)pyrazine hydrochloride

• ChemBase ID: 243793
• Molecular Formular: C10H8BrClN2O
• Molecular Mass: 287.54032
• Monoisotopic Mass: 285.95085257
• SMILES: c1(nccnc1)Oc1cc(Br)ccc1.Cl
• Canonical SMILES: Brc1cccc(c1)Oc1cnccn1.Cl
• InChI: InChI=1S/C10H7BrN2O.ClH/c11-8-2-1-3-9(6-8)14-10-7-12-4-5-13-10;/h1-7H;1H
• InChIKey: BKKGWKMMDGKLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenoxy)pyrazine hydrochloride
• IUPAC Traditional name: 2-(3-bromophenoxy)pyrazine hydrochloride
• Synonyms: 2-(3-bromophenoxy)pyrazine hydrochloride

Database IDs

• MDL Number: MFCD22628376
• PubChem SID: 164299703
• PubChem CID: 71757346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4013968
• LogD (pH = 7.4): 2.4013982
• Log P: 2.4013982
• Molar Refractivity: 55.9213 cm^3
• Polarizability: 21.675829 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.649

Product Information

• Purity: 95%