[(pentafluorophenyl)methoxy](propan-2-ylidene)amine

• ChemBase ID: 156387
• Molecular Formular: C10H8F5NO
• Molecular Mass: 253.168636
• Monoisotopic Mass: 253.05260498
• SMILES: CC(=NOCc1c(c(c(c(c1F)F)F)F)F)C
• Canonical SMILES: CC(=NOCc1c(F)c(F)c(c(c1F)F)F)C
• InChI: InChI=1S/C10H8F5NO/c1-4(2)16-17-3-5-6(11)8(13)10(15)9(14)7(5)12/h3H2,1-2H3
• InChIKey: DLIFNTQMBOCKTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 899828-53-6
• MDL Number: MFCD09265199
• Beilstein Number: 8000435
• PubChem SID: 162250525; 24867333
• PubChem CID: 602576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9316983
• LogD (pH = 7.4): 2.931703
• Log P: 2.931703
• Molar Refractivity: 50.1934 cm^3
• Polarizability: 18.124384 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: dust mask type N95 (US), Eyeshields, Gloves
• 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