methylidene[(pentafluorophenyl)methoxy]amine

• ChemBase ID: 7547
• Molecular Formular: C8H4F5NO
• Molecular Mass: 225.115476
• Monoisotopic Mass: 225.02130485
• SMILES: c1(c(c(c(c(c1F)CON=C)F)F)F)F
• Canonical SMILES: C=NOCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H4F5NO/c1-14-15-2-3-4(9)6(11)8(13)7(12)5(3)10/h1-2H2
• InChIKey: SRTQFRQWTUMMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methylidene[(pentafluorophenyl)methoxy]amine
• IUPAC Traditional name: methylidene[(pentafluorophenyl)methoxy]amine
• Synonyms: Formaldehyde O-2,3,4,5,6-PFBHA-oxime; Formaldehyde O-pentafluorophenylmethyl-oxime; O-(2,3,4,5,6-Pentafluorobenzyl)formaldoxime; 甲醛-O-2,3,4,5,6-PFBHA-肟; O-(2,3,4,5,6-五氟苄氧基)甲醛肟

Database IDs

• CAS Number: 86356-73-2
• MDL Number: MFCD00191477
• PubChem SID: 160970854; 24866013
• PubChem CID: 602486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3584347
• LogD (pH = 7.4): 2.3584478
• Log P: 2.3584478
• Molar Refractivity: 40.3056 cm^3
• Polarizability: 14.628864 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
• TSCA Listed: false
• 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): C8H4F5NO