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

• ChemBase ID: 28956
• Molecular Formular: C14H13ClFN
• Molecular Mass: 249.7111232
• Monoisotopic Mass: 249.07205532
• SMILES: c1(c(NCc2ccc(F)cc2)cccc1Cl)C
• Canonical SMILES: Fc1ccc(cc1)CNc1cccc(c1C)Cl
• InChI: InChI=1S/C14H13ClFN/c1-10-13(15)3-2-4-14(10)17-9-11-5-7-12(16)8-6-11/h2-8,17H,9H2,1H3
• InChIKey: NMNSWQZZGNCVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[(4-fluorophenyl)methyl]-2-methylaniline
• IUPAC Traditional name: 3-chloro-N-[(4-fluorophenyl)methyl]-2-methylaniline
• Synonyms: N-(3-Chloro-2-methylphenyl)-4-fluorobenzylamine; 3-Chloro-N-(4-fluorobenzyl)-2-methylaniline; 3-Chloro-N-(4-fluorobenzyl)-2-methylaniline

Database IDs

• CAS Number: 356531-60-7
• MDL Number: MFCD03210775
• PubChem SID: 160992263
• PubChem CID: 23996042

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4269576
• LogD (pH = 7.4): 4.4306183
• Log P: 4.430665
• Molar Refractivity: 70.9268 cm^3
• Polarizability: 26.17893 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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%