3-bromo-5-fluoroaniline hydrochloride

• ChemBase ID: 285121
• Molecular Formular: C6H6BrClFN
• Molecular Mass: 226.4739432
• Monoisotopic Mass: 224.9356171
• SMILES: c1(cc(cc(c1)Br)F)N.Cl
• Canonical SMILES: Nc1cc(F)cc(c1)Br.Cl
• InChI: InChI=1S/C6H5BrFN.ClH/c7-4-1-5(8)3-6(9)2-4;/h1-3H,9H2;1H
• InChIKey: IYLVIUQZBNIGQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluoroaniline hydrochloride
• IUPAC Traditional name: 3-bromo-5-fluoroaniline hydrochloride
• Synonyms: 3-bromo-5-fluoroaniline hydrochloride

Database IDs

• MDL Number: MFCD09800744
• PubChem SID: 180670652
• PubChem CID: 46738075

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0553963
• LogD (pH = 7.4): 2.0557697
• Log P: 2.0557745
• Molar Refractivity: 38.5976 cm^3
• Polarizability: 14.124172 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.299

Product Information

• Purity: 95%