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

• ChemBase ID: 299208
• Molecular Formular: C14H13ClFN
• Molecular Mass: 249.7111232
• Monoisotopic Mass: 249.07205532
• SMILES: Cc1ccc(cc1Cl)NCc1cccc(c1)F
• Canonical SMILES: Fc1cccc(c1)CNc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C14H13ClFN/c1-10-5-6-13(8-14(10)15)17-9-11-3-2-4-12(16)7-11/h2-8,17H,9H2,1H3
• InChIKey: LXEIZKAUDCMUCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1036588-48-3
• PubChem SID: 180684739
• PubChem CID: 28530765

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4193172
• LogD (pH = 7.4): 4.4305205
• Log P: 4.430665
• Molar Refractivity: 70.9268 cm^3
• Polarizability: 26.178474 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%