2,4-dibromo-N-[(4-fluorophenyl)methyl]aniline

• ChemBase ID: 299556
• Molecular Formular: C13H10Br2FN
• Molecular Mass: 359.0316032
• Monoisotopic Mass: 356.91640155
• SMILES: c1cc(ccc1CNc1ccc(cc1Br)Br)F
• Canonical SMILES: Fc1ccc(cc1)CNc1ccc(cc1Br)Br
• InChI: InChI=1S/C13H10Br2FN/c14-10-3-6-13(12(15)7-10)17-8-9-1-4-11(16)5-2-9/h1-7,17H,8H2
• InChIKey: CXQBCZWLEGQYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-N-[(4-fluorophenyl)methyl]aniline
• IUPAC Traditional name: 2,4-dibromo-N-[(4-fluorophenyl)methyl]aniline
• Synonyms: N-(2,4-Dibromophenyl)-4-fluorobenzylamine; 2,4-Dibromo-N-(4-fluorobenzyl)aniline

Database IDs

• CAS Number: 1152667-75-8
• MDL Number: MFCD12566003
• PubChem SID: 180685087
• PubChem CID: 43229920

CALCULATED PROPERTIES

• Acid pKa: 18.51451
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.849755
• LogD (pH = 7.4): 4.8506923
• Log P: 4.850704
• Molar Refractivity: 76.3264 cm^3
• Polarizability: 28.302223 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%