3,5-dichloro-N-[(2-fluorophenyl)methyl]aniline

• ChemBase ID: 299418
• Molecular Formular: C13H10Cl2FN
• Molecular Mass: 270.1296032
• Monoisotopic Mass: 269.01743291
• SMILES: c1ccc(c(c1)CNc1cc(cc(c1)Cl)Cl)F
• Canonical SMILES: Clc1cc(NCc2ccccc2F)cc(c1)Cl
• InChI: InChI=1S/C13H10Cl2FN/c14-10-5-11(15)7-12(6-10)17-8-9-3-1-2-4-13(9)16/h1-7,17H,8H2
• InChIKey: HCYZIXNJVDKZFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-N-[(2-fluorophenyl)methyl]aniline
• IUPAC Traditional name: 3,5-dichloro-N-[(2-fluorophenyl)methyl]aniline
• Synonyms: N-(3,5-Dichlorophenyl)-2-fluorobenzylamine; 3,5-Dichloro-N-(2-fluorobenzyl)aniline

Database IDs

• CAS Number: 723753-74-0
• MDL Number: MFCD05740291
• PubChem SID: 180684949
• PubChem CID: 834546

CALCULATED PROPERTIES

• Acid pKa: 19.291225
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5204215
• LogD (pH = 7.4): 4.5212774
• Log P: 4.5212884
• Molar Refractivity: 70.6904 cm^3
• Polarizability: 26.3222 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%