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

• ChemBase ID: 157186
• Molecular Formular: C10H6F5NO
• Molecular Mass: 251.152756
• Monoisotopic Mass: 251.03695492
• SMILES: C=C/C=N/OCc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: C=C/C=N/OCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C10H6F5NO/c1-2-3-16-17-4-5-6(11)8(13)10(15)9(14)7(5)12/h2-3H,1,4H2
• InChIKey: ICDUEGOPUWNJNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(pentafluorophenyl)methoxy](prop-2-en-1-ylidene)amine
• IUPAC Traditional name: [(pentafluorophenyl)methoxy](prop-2-en-1-ylidene)amine
• Synonyms: Acrolein O-2,3,4,5,6-PFBHA-oxime; Propenal O-pentafluorophenylmethyl-oxime; Acrolein O-pentafluorophenylmethyl-oxime; 丙烯醛-O-2,3,4,5,6-氟苯甲肟; 丙烯醛-O-五氟苯基甲肟; 丙烯醛-O-五氟苯甲肟

Database IDs

• CAS Number: 932710-55-9
• MDL Number: MFCD09265204
• Beilstein Number: 9270059
• PubChem SID: 24884334; 162251323
• PubChem CID: 13828263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.19972
• LogD (pH = 7.4): 3.199754
• Log P: 3.1997542
• Molar Refractivity: 50.3646 cm^3
• Polarizability: 17.865723 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: ≥95.0% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H6F5NO