2,3-dichloro-N-[(4-fluorophenyl)methyl]aniline

• ChemBase ID: 299834
• Molecular Formular: C13H10Cl2FN
• Molecular Mass: 270.1296032
• Monoisotopic Mass: 269.01743291
• SMILES: c1cc(c(c(c1)Cl)Cl)NCc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)CNc1cccc(c1Cl)Cl
• InChI: InChI=1S/C13H10Cl2FN/c14-11-2-1-3-12(13(11)15)17-8-9-4-6-10(16)7-5-9/h1-7,17H,8H2
• InChIKey: VATBMVVMHJBVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-N-[(4-fluorophenyl)methyl]aniline
• IUPAC Traditional name: 2,3-dichloro-N-[(4-fluorophenyl)methyl]aniline
• Synonyms: N-(2,3-Dichlorophenyl)-4-fluorobenzylamine; 2,3-Dichloro-N-(4-fluorobenzyl)aniline

Database IDs

• CAS Number: 1036453-69-6
• MDL Number: MFCD11117043
• PubChem SID: 180685365
• PubChem CID: 28555286

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 17.383192
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.520957
• LogD (pH = 7.4): 4.521284
• Log P: 4.5212884
• Molar Refractivity: 70.6904 cm^3
• Polarizability: 26.352491 Å^3
• Polar Surface Area: 12.03 Å^2

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%