1,1,2-trichloro-2,3,3-trifluorocyclobutane

• ChemBase ID: 7844
• Molecular Formular: C4H2Cl3F3
• Molecular Mass: 213.4128896
• Monoisotopic Mass: 211.91741776
• SMILES: C1(Cl)(Cl)C(F)(Cl)C(F)(F)C1
• Canonical SMILES: FC1(F)CC(C1(F)Cl)(Cl)Cl
• InChI: InChI=1S/C4H2Cl3F3/c5-2(6)1-3(8,9)4(2,7)10/h1H2
• InChIKey: YMUQFZZNJWUHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-trichloro-2,3,3-trifluorocyclobutane
• IUPAC Traditional name: 1,1,2-trichloro-2,3,3-trifluorocyclobutane
• Synonyms: 1,1,2-Trichloro-2,3,3-trifluorocyclobutane; 1,1,2-Trichloro-2,3,3-trifluorocyclobutane 97%; 1,1,2-Trichloro-2,3,3-trifluorocyclobutane; 1,1,2-三氯-2,3,3-三氟环丁烷; 1,1,2-三氯-2,2,3-三氟环丁烷

Database IDs

• CAS Number: 697-17-6
• EC Number: 211-804-8
• MDL Number: MFCD00039439
• Beilstein Number: 1905850
• PubChem SID: 24868071; 160971151
• PubChem CID: 79099

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.531215
• LogD (pH = 7.4): 3.531215
• Log P: 3.531215
• Molar Refractivity: 33.2113 cm^3
• Polarizability: 12.96404 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-120°C; 120 °C(lit.); 120°C
• Flash Point: None; none°C
• Density: 1.594; 1.594 g/mL at 25 °C(lit.)
• Refractive Index: 1.4160; 1.4163; n20/D 1.416(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 20/21/22-36/37
• Safety Statements: 23-36/37; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H319-H332-H335; H302-H312-H332
• GHS Precautionary statements: P261-P280H; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: Cl3C4H2F3