1,1,2-trichloro-3,3,3-trifluoroprop-1-ene

• ChemBase ID: 7847
• Molecular Formular: C3Cl3F3
• Molecular Mass: 199.3863096
• Monoisotopic Mass: 197.9017677
• SMILES: C(C(=C(Cl)Cl)Cl)(F)(F)F
• Canonical SMILES: ClC(=C(Cl)Cl)C(F)(F)F
• InChI: InChI=1S/C3Cl3F3/c4-1(2(5)6)3(7,8)9
• InChIKey: QSSVZVNYQIGOJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-trichloro-3,3,3-trifluoroprop-1-ene
• IUPAC Traditional name: 1,1,2-trichloro-3,3,3-trifluoroprop-1-ene
• Synonyms: 1,1,2-Trichloro-3,3,3-trifluoroprop-1-ene 97%; FC-1213xa; 1,1,2-Trichloro-3,3,3-trifluoro-1-propene; 1,1,2-TRICHLORO-3,3,3-TRIFLUORO-1-PROPENE; 1,1,2-Trichloro-3,3,3-trifluoropropene; 1,1,2-三氯-3,3,3-三氟-1-丙烯

Database IDs

• CAS Number: 431-52-7
• EC Number: 207-075-0
• MDL Number: MFCD00013672
• Beilstein Number: 1766481
• PubChem SID: 160971154
• PubChem CID: 67938

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8489625
• LogD (pH = 7.4): 2.8489625
• Log P: 2.8489625
• Molar Refractivity: 41.6976 cm^3
• Polarizability: 11.669454 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -114°C
• Boiling Point: 88°C; 88°C
• Flash Point: none°C
• Density: 1.617
• Refractive Index: 1.406; 1.4060

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• RTECS: UD2696000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; R:10-22
• Safety Statements: 36/37; S:16-24-36/37/39-45-53
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05219057

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC7090

J. Chem. Soc., Perkin 1, 2845 (1992): precursor to 3,3,3-trifluoropropyne - useful for Diels-Alder reactions.

REFERENCES

• Starting material for 3,3,3-trifluoropropyne for use in perfluoroalkyl Diels-Alder reactions. J. Chem. Soc., Perkin 1, 2485 (1992).