1-bromo-4-(trifluoromethyl)benzene

• ChemBase ID: 8811
• Molecular Formular: C7H4BrF3
• Molecular Mass: 225.0058696
• Monoisotopic Mass: 223.94484679
• SMILES: c1(ccc(cc1)Br)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)Br)(F)F
• InChI: InChI=1S/C7H4BrF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
• InChIKey: XLQSXGGDTHANLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-4-(trifluoromethyl)benzene
• Synonyms: 4-Bromo-α,α,α-trifluorotoluene; 4-Bromobenzotrifluoride; p-BROMOBENZOTRIFLUORIDE; 4-Bromobenzotrifluoride; 4-(Trifluoromethyl)bromobenzene; 1-bromo-4-(trifluoromethyl)benzene; 1-Bromo-4-(trifluoromethyl)benzene; 4-Bromo-alpha,alpha,alpha-trifluorotoluene; 4-Bromobenzotrifluoride 99%; 1-溴-4-(三氟甲基)苯; 4-溴-α,α,α-三氟甲苯; 4-溴三氟甲苯

Database IDs

• CAS Number: 402-43-7
• EC Number: 206-943-6
• MDL Number: MFCD00000398
• Beilstein Number: 2045666
• PubChem SID: 24849250; 160972118; 24850051
• PubChem CID: 67872

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6198468
• LogD (pH = 7.4): 3.6198468
• Log P: 3.6198468
• Molar Refractivity: 39.6545 cm^3
• Polarizability: 14.655782 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 154-155 °C(lit.); 154-155°C; 154-155°C; 154-156°C
• Flash Point: 120.2 °F; 49 °C; 49°C; 60°C(140°F)
• Density: 1.607; 1.607 g/mL at 25 °C(lit.); 1.630
• Refractive Index: 1.4720; 1.4730; n20/D 1.472(lit.); n20/D 1.473

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive; IRRITANT, FLAMMABLE
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥97.0% (GC); 97%; 98%; 99%
• Grade: purum
• Linear Formula: BrC6H4CF3

DETAILS

MP Biomedicals - 05202335

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 152692

Packaging
5, 25, 100 g in glass bottle