3-chloro-4-ethoxy-5-fluoroaniline

• ChemBase ID: 296806
• Molecular Formular: C8H9ClFNO
• Molecular Mass: 189.6145632
• Monoisotopic Mass: 189.03566981
• SMILES: CCOc1c(cc(cc1Cl)N)F
• Canonical SMILES: CCOc1c(F)cc(cc1Cl)N
• InChI: InChI=1S/C8H9ClFNO/c1-2-12-8-6(9)3-5(11)4-7(8)10/h3-4H,2,11H2,1H3
• InChIKey: CAUBHVMSYLITBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-ethoxy-5-fluoroaniline
• IUPAC Traditional name: 3-chloro-4-ethoxy-5-fluoroaniline
• Synonyms: 3-Chloro-5-fluoro-p-phenetidine; 3-Chloro-4-ethoxy-5-fluoroaniline, JRD; 3-氯-4-乙氧基-5-氟苯胺, JRD

Database IDs

• MDL Number: MFCD09832340
• PubChem SID: 180682337
• PubChem CID: 20112001

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.087225
• LogD (pH = 7.4): 2.0901656
• Log P: 2.090203
• Molar Refractivity: 46.9914 cm^3
• Polarizability: 17.465858 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H312-H315-H319-H373
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%