1,4-dibromo-1,1,2,2-tetrafluorobutane

• ChemBase ID: 8685
• Molecular Formular: C4H4Br2F4
• Molecular Mass: 287.8761728
• Monoisotopic Mass: 285.86158701
• SMILES: C(C(Br)(F)F)(CCBr)(F)F
• Canonical SMILES: BrCCC(C(Br)(F)F)(F)F
• InChI: InChI=1S/C4H4Br2F4/c5-2-1-3(7,8)4(6,9)10/h1-2H2
• InChIKey: ASHCDEYFCNWSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromo-1,1,2,2-tetrafluorobutane
• IUPAC Traditional name: 1,4-dibromo-1,1,2,2-tetrafluorobutane
• Synonyms: 1,4-Dibromo-1,1,2,2-tetrafluorobutane; 1,4-Dibromo-1H,1H,2H,2H-perfluorobutane; 1,4-Dibromo-1,1,2,2-tetrafluorobutane 97%; 1,4-Dibromo-1,1,2,2-tetrafluorobutane; 1,4-二溴-1,1,2,2-四氟丁烷

Database IDs

• CAS Number: 18599-20-7
• EC Number: 242-438-7
• MDL Number: MFCD00039224
• PubChem SID: 160971992
• PubChem CID: 87719

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3046114
• LogD (pH = 7.4): 3.3046114
• Log P: 3.3046114
• Molar Refractivity: 36.509 cm^3
• Polarizability: 14.199314 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72°C/80mm
• Flash Point: none°C
• Density: 1.973
• Refractive Index: 1.416

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: true
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C4H4Br2F4