2,2,3-tribromo-1,1,1-trifluoropropane

• ChemBase ID: 7821
• Molecular Formular: C3H2Br3F3
• Molecular Mass: 334.7551896
• Monoisotopic Mass: 331.76587072
• SMILES: C(C(CBr)(Br)Br)(F)(F)F
• Canonical SMILES: BrCC(C(F)(F)F)(Br)Br
• InChI: InChI=1S/C3H2Br3F3/c4-1-2(5,6)3(7,8)9/h1H2
• InChIKey: YMHRWWVEJJQVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3-tribromo-1,1,1-trifluoropropane
• IUPAC Traditional name: 2,2,3-tribromo-1,1,1-trifluoropropane
• Synonyms: 1,2,2-Tribromo-3,3,3-trifluoropropane; 2,2,3-Tribromo-1,1,1-trifluoropropane

Database IDs

• CAS Number: 421-90-9
• MDL Number: MFCD00042389
• PubChem SID: 160971128
• PubChem CID: 2782619

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2773316
• LogD (pH = 7.4): 3.2773316
• Log P: 3.2773316
• Molar Refractivity: 39.8841 cm^3
• Polarizability: 15.684897 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 81°C/46mm
• Density: 2.472
• Refractive Index: 1.483

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%