(E)-N-(3-bromo-1,1,1-trifluoropropan-2-ylidene)hydroxylamine

• ChemBase ID: 11862
• Molecular Formular: C3H3BrF3NO
• Molecular Mass: 205.9612296
• Monoisotopic Mass: 204.93501038
• SMILES: C(/C(=N\O)/CBr)(F)(F)F
• Canonical SMILES: BrC/C(=N/O)/C(F)(F)F
• InChI: InChI=1S/C3H3BrF3NO/c4-1-2(8-9)3(5,6)7/h9H,1H2/b8-2-
• InChIKey: GTAMTJKIIPLJSN-WAPJZHGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(3-bromo-1,1,1-trifluoropropan-2-ylidene)hydroxylamine; N-(3-bromo-1,1,1-trifluoropropan-2-ylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-(3-bromo-1,1,1-trifluoropropan-2-ylidene)hydroxylamine; N-(3-bromo-1,1,1-trifluoropropan-2-ylidene)hydroxylamine
• Synonyms: 3-Bromo-1,1,1-trifluoroacetone oxime

Database IDs

• CAS Number: 117341-57-8
• MDL Number: MFCD04038272; MFCD08461589
• PubChem SID: 160975169
• PubChem CID: 5709598

CALCULATED PROPERTIES

• Acid pKa: -5.8646336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40546402
• LogD (pH = 7.4): -0.40547138
• Log P: 0.247684
• Molar Refractivity: 28.7634 cm^3
• Polarizability: 10.767531 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-90°C/85mm

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 97%