(1E)-3,3,3-trifluoro-1-methoxyprop-1-ene

• ChemBase ID: 12006
• Molecular Formular: C4H5F3O
• Molecular Mass: 126.0771096
• Monoisotopic Mass: 126.02924944
• SMILES: C(=C\C(F)(F)F)/OC
• Canonical SMILES: CO/C=C/C(F)(F)F
• InChI: InChI=1S/C4H5F3O/c1-8-3-2-4(5,6)7/h2-3H,1H3/b3-2+
• InChIKey: BGHDVJGMEWAMPO-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-3,3,3-trifluoro-1-methoxyprop-1-ene; 3,3,3-trifluoro-1-methoxyprop-1-ene
• IUPAC Traditional name: (1E)-3,3,3-trifluoro-1-methoxyprop-1-ene; 3,3,3-trifluoro-1-methoxyprop-1-ene
• Synonyms: E-1-Methoxy-3,3,3-trifluoropropene; (E)-1-Methoxy-3,3,3-trifluoropropene 97%; (Z)-1-Methoxy-3,3,3-trifluoropropene

Database IDs

• CAS Number: 26885-71-2; 26885-67-6
• MDL Number: MFCD04038316; MFCD04038317
• PubChem SID: 160975313
• PubChem CID: 5709611

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.380286
• LogD (pH = 7.4): 1.380286
• Log P: 1.380286
• Molar Refractivity: 23.3107 cm^3
• Polarizability: 8.2021885 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-104°C
• Density: 1.1567; 1.157
• Refractive Index: 1.3294

Safety Information

• Storage Warning: Flammable; Flammable/Irritant; IRRITANT, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 97%