N-[(3-fluorophenyl)methyl]-2-iodoaniline

• ChemBase ID: 299441
• Molecular Formular: C13H11FIN
• Molecular Mass: 327.1360132
• Monoisotopic Mass: 326.99202558
• SMILES: c1ccc(c(c1)NCc1cccc(c1)F)I
• Canonical SMILES: Fc1cccc(c1)CNc1ccccc1I
• InChI: InChI=1S/C13H11FIN/c14-11-5-3-4-10(8-11)9-16-13-7-2-1-6-12(13)15/h1-8,16H,9H2
• InChIKey: OUYBOEGPNRVRNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-2-iodoaniline
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-2-iodoaniline
• Synonyms: 3-Fluoro-N-(2-iodophenyl)benzylamine; N-(3-Fluorobenzyl)-2-iodoaniline

Database IDs

• CAS Number: 1039834-40-6
• MDL Number: MFCD11179831
• PubChem SID: 180684972
• PubChem CID: 28878583

CALCULATED PROPERTIES

• Acid pKa: 18.929377
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.240583
• LogD (pH = 7.4): 4.2421236
• Log P: 4.2421436
• Molar Refractivity: 74.4433 cm^3
• Polarizability: 27.654758 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 27-36-60
• 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%