1-bromo-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene

• ChemBase ID: 94282
• Molecular Formular: C7BrF7
• Molecular Mass: 296.9677224
• Monoisotopic Mass: 295.90715954
• SMILES: Fc1c(c(c(c(c1F)Br)F)F)C(F)(F)F
• Canonical SMILES: Fc1c(Br)c(F)c(c(c1F)C(F)(F)F)F
• InChI: InChI=1S/C7BrF7/c8-2-5(11)3(9)1(7(13,14)15)4(10)6(2)12
• InChIKey: DONVNRFILRLHJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
• Synonyms: 1-Bromo-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene; 1-Bromo-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene; 4-Bromo-2,3,5,6-tetrafluorobenzotrifluoride; 4-Bromoperfluorotoluene 97%; 4-Bromo-2,3,5,6-tetrafluorobenzotrifluoride; 1-溴-2,3,5,6-四氟-4-(三氟甲基)苯; 4-溴-2,3,5,6-四氟三氟甲苯

Database IDs

• CAS Number: 17823-46-0
• MDL Number: MFCD00075240
• PubChem SID: 24860984; 162080937
• PubChem CID: 626637

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1906548
• LogD (pH = 7.4): 4.1906548
• Log P: 4.1906548
• Molar Refractivity: 40.5201 cm^3
• Polarizability: 14.8033085 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152°C; 152-153 °C(lit.); 152-153°C
• Flash Point: 145.4 °F; 63 °C
• Density: 1.929; 1.929 g/mL at 25 °C(lit.); 1.94
• Refractive Index: n20/D 1.429(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Linear Formula: BrC6F4CF3