4-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline

• ChemBase ID: 299755
• Molecular Formular: C13H10ClF2N
• Molecular Mass: 253.6750064
• Monoisotopic Mass: 253.04698345
• SMILES: c1cc(cc(c1)F)CNc1ccc(cc1F)Cl
• Canonical SMILES: Clc1ccc(c(c1)F)NCc1cccc(c1)F
• InChI: InChI=1S/C13H10ClF2N/c14-10-4-5-13(12(16)7-10)17-8-9-2-1-3-11(15)6-9/h1-7,17H,8H2
• InChIKey: QETBLEQWHTXEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline
• IUPAC Traditional name: 4-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline
• Synonyms: N-(4-Chloro-2-fluorophenyl)-3-fluorobenzylamine; 4-Chloro-2-fluoro-N-(3-fluorobenzyl)aniline

Database IDs

• CAS Number: 1152635-39-6
• PubChem SID: 180685286
• PubChem CID: 43229750

CALCULATED PROPERTIES

• Acid pKa: 15.922208
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.059765
• LogD (pH = 7.4): 4.059943
• Log P: 4.0599456
• Molar Refractivity: 66.102 cm^3
• Polarizability: 24.127491 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%