2-bromo-4-fluoro-5-methylaniline hydrochloride

• ChemBase ID: 97839
• Molecular Formular: C7H8BrClFN
• Molecular Mass: 240.5005232
• Monoisotopic Mass: 238.95126716
• SMILES: Brc1c(cc(c(c1)F)C)N.Cl
• Canonical SMILES: Fc1cc(Br)c(cc1C)N.Cl
• InChI: InChI=1S/C7H7BrFN.ClH/c1-4-2-7(10)5(8)3-6(4)9;/h2-3H,10H2,1H3;1H
• InChIKey: UYCSOCCYOIVHPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-5-methylaniline hydrochloride
• IUPAC Traditional name: 2-bromo-4-fluoro-5-methylaniline hydrochloride
• Synonyms: 5-Amino-4-bromo-2-fluorotoluene hydrochloride; 2-Bromo-4-fluoro-5-methylaniline hydrochloride

Database IDs

• PubChem SID: 162105086
• PubChem CID: 71300101

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5679653
• LogD (pH = 7.4): 2.5691803
• Log P: 2.5691957
• Molar Refractivity: 43.6388 cm^3
• Polarizability: 15.851201 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant