4-bromo-2-fluoro-N-methylaniline hydrochloride

• ChemBase ID: 262321
• Molecular Formular: C7H8BrClFN
• Molecular Mass: 240.5005232
• Monoisotopic Mass: 238.95126716
• SMILES: c1(cc(ccc1NC)Br)F.Cl
• Canonical SMILES: CNc1ccc(cc1F)Br.Cl
• InChI: InChI=1S/C7H7BrFN.ClH/c1-10-7-3-2-5(8)4-6(7)9;/h2-4,10H,1H3;1H
• InChIKey: PGIMYCDHCCUGLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-N-methylaniline hydrochloride
• IUPAC Traditional name: 4-bromo-2-fluoro-N-methylaniline hydrochloride
• Synonyms: 4-bromo-2-fluoro-N-methylaniline hydrochloride

Database IDs

• CAS Number: 1197930-28-1
• MDL Number: MFCD12913131
• PubChem SID: 164318231
• PubChem CID: 45792032

CALCULATED PROPERTIES

• Acid pKa: 19.162952
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3560946
• LogD (pH = 7.4): 2.357461
• Log P: 2.3574786
• Molar Refractivity: 44.091 cm^3
• Polarizability: 15.913476 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 3.055

Product Information

• Purity: 95%; 95+%