(3-chloro-4-ethoxy-5-fluorophenyl)methanamine

• ChemBase ID: 296709
• Molecular Formular: C9H11ClFNO
• Molecular Mass: 203.6411432
• Monoisotopic Mass: 203.05131988
• SMILES: CCOc1c(cc(cc1Cl)CN)F
• Canonical SMILES: CCOc1c(F)cc(cc1Cl)CN
• InChI: InChI=1S/C9H11ClFNO/c1-2-13-9-7(10)3-6(5-12)4-8(9)11/h3-4H,2,5,12H2,1H3
• InChIKey: QJCQLZGSGGNRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-ethoxy-5-fluorophenyl)methanamine
• IUPAC Traditional name: (3-chloro-4-ethoxy-5-fluorophenyl)methanamine
• Synonyms: 3-Chloro-4-ethoxy-5-fluorobenzylamine, JRD; 3-氯-4-乙氧基-5-氟苄胺, JRD

Database IDs

• MDL Number: MFCD09832346
• PubChem SID: 180682240
• PubChem CID: 46737662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.90796256
• LogD (pH = 7.4): 0.23936862
• Log P: 2.0448976
• Molar Refractivity: 50.7644 cm^3
• Polarizability: 19.647518 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%