(but-2-en-1-ylidene)[(pentafluorophenyl)methoxy]amine

• ChemBase ID: 156474
• Molecular Formular: C11H8F5NO
• Molecular Mass: 265.179336
• Monoisotopic Mass: 265.05260498
• SMILES: C/C=C/C=N/OCc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: C/C=C/C=N/OCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C11H8F5NO/c1-2-3-4-17-18-5-6-7(12)9(14)11(16)10(15)8(6)13/h2-4H,5H2,1H3
• InChIKey: QNPFFCQTVXPCLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (but-2-en-1-ylidene)[(pentafluorophenyl)methoxy]amine
• IUPAC Traditional name: but-2-en-1-ylidene[(pentafluorophenyl)methoxy]amine
• Synonyms: Crotonaldehyde O-2,3,4,5,6-PFBHA-oxime; Crotonaldehyde-O-pentafluorophenylmethyl-oxime; 丁烯醛O-2,3,4,5,6-PFBHA-肟; 巴豆醛-O-五氟苯基甲基肟

Database IDs

• CAS Number: 932710-52-6
• MDL Number: MFCD09265197
• Beilstein Number: 8394431
• PubChem SID: 162250612; 24866364
• PubChem CID: 9603567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5863445
• LogD (pH = 7.4): 3.5863888
• Log P: 3.5863893
• Molar Refractivity: 56.0381 cm^3
• Polarizability: 19.631483 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): C11H8F5NO