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

• ChemBase ID: 267162
• Molecular Formular: C8H9BrClF2NO
• Molecular Mass: 288.5169664
• Monoisotopic Mass: 286.95241003
• SMILES: c1(c(OC(F)F)ccc(c1)Br)CN.Cl
• Canonical SMILES: NCc1cc(Br)ccc1OC(F)F.Cl
• InChI: InChI=1S/C8H8BrF2NO.ClH/c9-6-1-2-7(13-8(10)11)5(3-6)4-12;/h1-3,8H,4,12H2;1H
• InChIKey: AAPPLXNVVIATPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-bromo-2-(difluoromethoxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [5-bromo-2-(difluoromethoxy)phenyl]methanamine hydrochloride
• Synonyms: [5-bromo-2-(difluoromethoxy)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD16040140
• PubChem SID: 164323072
• PubChem CID: 47002945

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2196515
• LogD (pH = 7.4): 1.1998456
• Log P: 2.636854
• Molar Refractivity: 48.6263 cm^3
• Polarizability: 18.754305 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 2.462

Product Information

• Purity: 95%