2-chloro-N-[(3-fluorophenyl)methyl]aniline

• ChemBase ID: 299264
• Molecular Formular: C13H11ClFN
• Molecular Mass: 235.6845432
• Monoisotopic Mass: 235.05640526
• SMILES: c1ccc(c(c1)NCc1cccc(c1)F)Cl
• Canonical SMILES: Fc1cccc(c1)CNc1ccccc1Cl
• InChI: InChI=1S/C13H11ClFN/c14-12-6-1-2-7-13(12)16-9-10-4-3-5-11(15)8-10/h1-8,16H,9H2
• InChIKey: ZVPCHWGHTAGBBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3-fluorophenyl)methyl]aniline
• IUPAC Traditional name: 2-chloro-N-[(3-fluorophenyl)methyl]aniline
• Synonyms: 2-Chloro-N-(3-fluorobenzyl)aniline

Database IDs

• CAS Number: 1019623-99-4
• MDL Number: MFCD11145104
• PubChem SID: 180684795
• PubChem CID: 28466555

CALCULATED PROPERTIES

• Acid pKa: 18.027363
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9164863
• LogD (pH = 7.4): 3.9172342
• Log P: 3.9172437
• Molar Refractivity: 65.8856 cm^3
• Polarizability: 24.419922 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%