2-chloro-N-[(2-fluorophenyl)methyl]-4-methylaniline

• ChemBase ID: 299342
• Molecular Formular: C14H13ClFN
• Molecular Mass: 249.7111232
• Monoisotopic Mass: 249.07205532
• SMILES: Cc1ccc(c(c1)Cl)NCc1ccccc1F
• Canonical SMILES: Cc1ccc(c(c1)Cl)NCc1ccccc1F
• InChI: InChI=1S/C14H13ClFN/c1-10-6-7-14(12(15)8-10)17-9-11-4-2-3-5-13(11)16/h2-8,17H,9H2,1H3
• InChIKey: QNKSYBRZKQAFIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(2-fluorophenyl)methyl]-4-methylaniline
• IUPAC Traditional name: 2-chloro-N-[(2-fluorophenyl)methyl]-4-methylaniline
• Synonyms: 2-Chloro-N-(2-fluorobenzyl)-4-methylaniline

Database IDs

• CAS Number: 1040309-13-4
• MDL Number: MFCD11180100
• PubChem SID: 180684873
• PubChem CID: 28878786

CALCULATED PROPERTIES

• Acid pKa: 18.51751
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.428945
• LogD (pH = 7.4): 4.4306436
• Log P: 4.430665
• Molar Refractivity: 70.9268 cm^3
• Polarizability: 26.18162 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%