ethylidene[(pentafluorophenyl)methoxy]amine

• ChemBase ID: 156386
• Molecular Formular: C9H6F5NO
• Molecular Mass: 239.142056
• Monoisotopic Mass: 239.03695492
• SMILES: C/C=N/OCc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: C/C=N/OCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C9H6F5NO/c1-2-15-16-3-4-5(10)7(12)9(14)8(13)6(4)11/h2H,3H2,1H3
• InChIKey: AKDRYEADQPNLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethylidene[(pentafluorophenyl)methoxy]amine
• IUPAC Traditional name: ethylidene[(pentafluorophenyl)methoxy]amine
• Synonyms: Acetaldehyde O-2,3,4,5,6-PFBHA-oxime; Acetaldehyde-O-pentafluorophenylmethyl-oxime; 乙醛－O-2,3,4,5,6-氟苯甲肟; 乙醛-O-五氟苯甲肟

Database IDs

• CAS Number: 114611-59-5
• MDL Number: MFCD09265188
• PubChem SID: 162250524; 24849771
• PubChem CID: 9578289

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4434533
• LogD (pH = 7.4): 2.4434612
• Log P: 2.4434614
• Molar Refractivity: 45.7169 cm^3
• Polarizability: 16.370005 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C9H6F5NO