[3-bromo-2-(difluoromethoxy)phenyl]methanamine hydrochloride

• ChemBase ID: 247620
• Molecular Formular: C8H9BrClF2NO
• Molecular Mass: 288.5169664
• Monoisotopic Mass: 286.95241003
• SMILES: c1(OC(F)F)c(CN)cccc1Br.Cl
• Canonical SMILES: NCc1cccc(c1OC(F)F)Br.Cl
• InChI: InChI=1S/C8H8BrF2NO.ClH/c9-6-3-1-2-5(4-12)7(6)13-8(10)11;/h1-3,8H,4,12H2;1H
• InChIKey: IFSHKDOSHZWRKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-bromo-2-(difluoromethoxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3-bromo-2-(difluoromethoxy)phenyl]methanamine hydrochloride
• Synonyms: [3-bromo-2-(difluoromethoxy)phenyl]methanamine hydrochloride

Database IDs

• PubChem SID: 164303530
• PubChem CID: 71758264

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22149476
• LogD (pH = 7.4): 1.1946356
• Log P: 2.636854
• Molar Refractivity: 48.6263 cm^3
• Polarizability: 18.761059 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.232

Product Information

• Purity: 95%