1,1,1,2,3,3,3-heptafluoro-2-nitrosopropane

• ChemBase ID: 97886
• Molecular Formular: C3F7NO
• Molecular Mass: 199.0270224
• Monoisotopic Mass: 198.98681117
• SMILES: FC(C(F)(F)F)(C(F)(F)F)N=O
• Canonical SMILES: O=NC(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C3F7NO/c4-1(11-12,2(5,6)7)3(8,9)10
• InChIKey: WOJKTSOYJLOODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,3,3,3-heptafluoro-2-nitrosopropane
• IUPAC Traditional name: 1,1,1,2,3,3,3-heptafluoro-2-nitrosopropane
• Synonyms: 1,1,1,2,3,3,3-Heptafluoro-2-nitrosopropane; Perfluoro(2-nitrosopropane) 98%

Database IDs

• CAS Number: 422-98-0
• MDL Number: MFCD00042318
• PubChem SID: 162084395
• PubChem CID: 2774928

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4997122
• LogD (pH = 7.4): 2.4997122
• Log P: 2.4997122
• Molar Refractivity: 20.4964 cm^3
• Polarizability: 7.835521 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: -13°C

Safety Information

• Storage Warning: Toxic

DETAILS

Apollo Scientific Ltd - PC4952

Stainless steel cylinder - 1/4" NPT connection