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

• ChemBase ID: 299658
• Molecular Formular: C14H13ClFN
• Molecular Mass: 249.7111232
• Monoisotopic Mass: 249.07205532
• SMILES: Cc1c(cccc1Cl)NCc1ccccc1F
• Canonical SMILES: Fc1ccccc1CNc1cccc(c1C)Cl
• InChI: InChI=1S/C14H13ClFN/c1-10-12(15)6-4-8-14(10)17-9-11-5-2-3-7-13(11)16/h2-8,17H,9H2,1H3
• InChIKey: CBNMSRPPRZCPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1040321-18-3
• PubChem SID: 180685189
• PubChem CID: 29782125

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4277434
• LogD (pH = 7.4): 4.4306283
• Log P: 4.430665
• Molar Refractivity: 70.9268 cm^3
• Polarizability: 26.178778 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%