[(pentafluorophenyl)methoxy](pentylidene)amine

• ChemBase ID: 157187
• Molecular Formular: C12H12F5NO
• Molecular Mass: 281.221796
• Monoisotopic Mass: 281.08390511
• SMILES: CCCC/C=N/OCc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: CCCC/C=N/OCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C12H12F5NO/c1-2-3-4-5-18-19-6-7-8(13)10(15)12(17)11(16)9(7)14/h5H,2-4,6H2,1H3
• InChIKey: CQVUQQBKUBLHIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(pentafluorophenyl)methoxy](pentylidene)amine
• IUPAC Traditional name: [(pentafluorophenyl)methoxy](pentylidene)amine
• Synonyms: Pentanal-O-pentafluorophenylmethyl-oxime; Valeraldehyde O-2,3,4,5,6-PFBHA-oxime; Valeraldehyde-O-pentafluorophenylmethyl-oxime; O-2,3,4,5,6-五氟苯基甲基戊醛肟; O-五氟苯基甲基戊醛肟; 戊醛-O-五氟苯基甲肟

Database IDs

• CAS Number: 932710-56-0
• MDL Number: MFCD03427479
• PubChem SID: 24884533; 162251324
• PubChem CID: 9603564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.033114
• LogD (pH = 7.4): 4.0331345
• Log P: 4.0331345
• Molar Refractivity: 59.5458 cm^3
• Polarizability: 21.664028 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 6
• 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-H413
• 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): C12H12F5NO