1-bromo-2,4-bis(trifluoromethyl)benzene

• ChemBase ID: 9537
• Molecular Formular: C8H3BrF6
• Molecular Mass: 293.0038392
• Monoisotopic Mass: 291.93223142
• SMILES: c1(Br)c(C(F)(F)F)cc(C(F)(F)F)cc1
• Canonical SMILES: Brc1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3BrF6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13,14)15/h1-3H
• InChIKey: QDEJWLIKRLJYEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,4-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-2,4-bis(trifluoromethyl)benzene
• Synonyms: 2,4-Bis(trifluoromethyl)bromobenzene; 1,3-Bis(trifluoromethyl)-4-bromobenzene; 2,4-Bis(trifluoromethyl)bromobenzene 98%; 2,4-Ditrifluoromethylbromobenzene; 1-Bromo-2,4-bis(trifluoromethyl)benzene; 2,4-Bis(trifluoromethyl)bromobenzene; 1-Bromo-2,4-bis(trifluoromethyl)benzene; 4-Bromo-1,3-bis(trifluoromethyl)benzene; 2,4-Bis(trifluoromethyl)bromobenzene; 4-溴-1,3-双(三氟甲基)苯; 2,4-双(三氟甲基)溴苯

Database IDs

• CAS Number: 327-75-3
• EC Number: 000-000-0
• MDL Number: MFCD00074904
• Beilstein Number: 6208648
• PubChem SID: 24859850; 160972844
• PubChem CID: 136164

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4976954
• LogD (pH = 7.4): 4.4976954
• Log P: 4.4976954
• Molar Refractivity: 45.6282 cm^3
• Polarizability: 16.477602 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 158 °C/740 mmHg(lit.); 158°C/740mm; 163°C
• Flash Point: >110°C(230°F); 156.2 °F; 69 °C
• Density: 1.738; 1.738 g/mL at 25 °C(lit.)
• Refractive Index: 1.437; 1.4370; n20/D 1.437(lit.)

Safety Information

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

Product Information

• Purity: 97%; 98%
• Linear Formula: (CF3)2C6H3Br

DETAILS

Sigma Aldrich - 330388

Packaging
1, 5 g in glass bottle