{[2-(4-chlorophenoxy)-6-fluorophenyl]methyl}(methyl)amine

• ChemBase ID: 297561
• Molecular Formular: C14H13ClFNO
• Molecular Mass: 265.7105232
• Monoisotopic Mass: 265.06696994
• SMILES: CNCc1c(cccc1F)Oc1ccc(cc1)Cl
• Canonical SMILES: CNCc1c(cccc1F)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C14H13ClFNO/c1-17-9-12-13(16)3-2-4-14(12)18-11-7-5-10(15)6-8-11/h2-8,17H,9H2,1H3
• InChIKey: BODUZKATGHNYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(4-chlorophenoxy)-6-fluorophenyl]methyl}(methyl)amine
• IUPAC Traditional name: {[2-(4-chlorophenoxy)-6-fluorophenyl]methyl}(methyl)amine
• Synonyms: 2-(4-Chlorophenoxy)-6-fluoro-N-methylbenzylamine; 2-(4-氯苯氧基)-6-氟-N-甲基苄胺

Database IDs

• CAS Number: 902836-83-3
• MDL Number: MFCD08064236
• PubChem SID: 180683092
• PubChem CID: 24212022

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9602373
• LogD (pH = 7.4): 2.627134
• Log P: 3.7786283
• Molar Refractivity: 70.568 cm^3
• Polarizability: 27.37604 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%