[(pentafluorophenyl)methoxy](propylidene)amine

• ChemBase ID: 156359
• Molecular Formular: C10H8F5NO
• Molecular Mass: 253.168636
• Monoisotopic Mass: 253.05260498
• SMILES: CC/C=N/OCc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: CC/C=N/OCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C10H8F5NO/c1-2-3-16-17-4-5-6(11)8(13)10(15)9(14)7(5)12/h3H,2,4H2,1H3
• InChIKey: BOPZGAUHLLBMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(pentafluorophenyl)methoxy](propylidene)amine
• IUPAC Traditional name: [(pentafluorophenyl)methoxy](propylidene)amine
• Synonyms: Propionaldehyde O-2,3,4,5,6-PFBHA-oxime; Propionaldehyde O-pentafluorophenylmethyl-oxime; 丙醛-O-五氟苯基甲肟; 丙醛-O-2,3,4,5,6-氟苯甲肟

Database IDs

• CAS Number: 932710-53-7
• MDL Number: MFCD03427467
• Beilstein Number: 8394381
• PubChem SID: 24867220; 162250497
• PubChem CID: 9603551

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1439872
• LogD (pH = 7.4): 3.143997
• Log P: 3.1439972
• Molar Refractivity: 50.3438 cm^3
• Polarizability: 18.124384 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 4
• 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): C10H8F5NO