2-bromo-1,3,5-trifluorobenzene

• ChemBase ID: 6534
• Molecular Formular: C6H2BrF3
• Molecular Mass: 210.9792896
• Monoisotopic Mass: 209.92919672
• SMILES: c1(cc(cc(c1Br)F)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1)F)Br
• InChI: InChI=1S/C6H2BrF3/c7-6-4(9)1-3(8)2-5(6)10/h1-2H
• InChIKey: PZBSPSOGEVCRQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3,5-trifluorobenzene
• IUPAC Traditional name: 2-bromo-1,3,5-trifluorobenzene
• Synonyms: 2,4,6-Trifluorobromobenzene; 2-Bromo-1,3,5-trifluorobenzene; 2,4,6-Trifluorobromobenzene; 1-Bromo-2,4,6-trifluorobenzene; 1-Bromo-2,4,6-trifluorobenzene; 1-Bromo-2,4,6-trifluorobenzene 99%; 2-bromo-1,3,5-trifluorobenzene; 2-溴-1,3,5-三氟苯; 1-溴-2,4,6-三氟苯

Database IDs

• CAS Number: 2367-76-2
• EC Number: 219-125-9
• MDL Number: MFCD00000334
• Beilstein Number: 2502668
• PubChem SID: 24854906; 160969841
• PubChem CID: 75398

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1701043
• LogD (pH = 7.4): 3.1701043
• Log P: 3.1701043
• Molar Refractivity: 34.33 cm^3
• Polarizability: 12.85521 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 3.5 °C(lit.); 3.5°C; 3-4°C; 3-4°C; 4 - 6°C
• Boiling Point: 140.5 °C(lit.); 140.5°C; 140-141°C; 140-141°C
• Flash Point: 136.4 °F; 58 °C; 58°C; 58°C(136°F)
• Density: 1.79; 1.79 g/mL at 25 °C(lit.); 1.790
• Refractive Index: 1.485; 1.4850; n20/D 1.485(lit.)
• Hydrophobicity(logP): 3.434

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• 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, 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: 95%; 98%; 98+%; 99%
• Linear Formula: BrC6H2F3

DETAILS

Sigma Aldrich - 247987

Packaging
5 g in ampule