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

• ChemBase ID: 299866
• Molecular Formular: C14H13ClFN
• Molecular Mass: 249.7111232
• Monoisotopic Mass: 249.07205532
• SMILES: Cc1ccc(cc1NCc1cccc(c1)F)Cl
• Canonical SMILES: Fc1cccc(c1)CNc1cc(Cl)ccc1C
• InChI: InChI=1S/C14H13ClFN/c1-10-5-6-12(15)8-14(10)17-9-11-3-2-4-13(16)7-11/h2-8,17H,9H2,1H3
• InChIKey: RKYJBBCPUMROKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[(3-fluorophenyl)methyl]-2-methylaniline
• IUPAC Traditional name: 5-chloro-N-[(3-fluorophenyl)methyl]-2-methylaniline
• Synonyms: N-(5-Chloro-2-methylphenyl)-3-fluorobenzylamine; 5-Chloro-N-(3-fluorobenzyl)-2-methylaniline

Database IDs

• CAS Number: 1036621-04-1
• MDL Number: MFCD11118340
• PubChem SID: 180685397
• PubChem CID: 29043876

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.427796
• LogD (pH = 7.4): 4.430629
• Log P: 4.430665
• Molar Refractivity: 70.9268 cm^3
• Polarizability: 26.176205 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: 27-36-60
• 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%