1-chloro-1,2,2-trifluorocyclobutane

• ChemBase ID: 7017
• Molecular Formular: C4H4ClF3
• Molecular Mass: 144.5227696
• Monoisotopic Mass: 143.99536247
• SMILES: C1(F)(Cl)C(F)(F)CC1
• Canonical SMILES: FC1(Cl)CCC1(F)F
• InChI: InChI=1S/C4H4ClF3/c5-3(6)1-2-4(3,7)8/h1-2H2
• InChIKey: ZZQYDYODFHABLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-1,2,2-trifluorocyclobutane
• IUPAC Traditional name: 1-chloro-1,2,2-trifluorocyclobutane
• Synonyms: 1-Chloro-1,2,2-trifluorocyclobutane; 1-Chloro-1,2,2-trifluorocyclobutane; 1-Chloro-1,2,2-trifluorocyclobutane 97%; 1-氯-1,2,2-三氟环丁烷

Database IDs

• CAS Number: 661-71-2
• EC Number: 000-000-0
• MDL Number: MFCD00042139
• Beilstein Number: 1902628
• PubChem SID: 160970324
• PubChem CID: 79091

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.954632
• LogD (pH = 7.4): 1.954632
• Log P: 1.954632
• Molar Refractivity: 23.9853 cm^3
• Polarizability: 8.983055 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 81°C; 81°C
• Density: 1.34; 1.340
• Refractive Index: 1.357; 1.3570; 1.358

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: false; 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 97%