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

• ChemBase ID: 299565
• Molecular Formular: C14H13ClFNO
• Molecular Mass: 265.7105232
• Monoisotopic Mass: 265.06696994
• SMILES: Clc1cc(NCc2cc(ccc2)F)ccc1OC
• Canonical SMILES: COc1ccc(cc1Cl)NCc1cccc(c1)F
• InChI: InChI=1S/C14H13ClFNO/c1-18-14-6-5-12(8-13(14)15)17-9-10-3-2-4-11(16)7-10/h2-8,17H,9H2,1H3
• InChIKey: TXPBOMHZAAFJTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1019595-79-9
• PubChem SID: 180685096
• PubChem CID: 28440658

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7158628
• LogD (pH = 7.4): 3.7589936
• Log P: 3.7595725
• Molar Refractivity: 72.3488 cm^3
• Polarizability: 26.970327 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• 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%