5-bromo-1,2,3-trifluorobenzene

• ChemBase ID: 6533
• Molecular Formular: C6H2BrF3
• Molecular Mass: 210.9792896
• Monoisotopic Mass: 209.92919672
• SMILES: c1(Br)cc(F)c(F)c(F)c1
• Canonical SMILES: Brc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C6H2BrF3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
• InChIKey: HKJCELUUIFFSIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 138526-69-9
• EC Number: 418-480-9
• MDL Number: MFCD00070738
• Beilstein Number: 7249191
• PubChem SID: 160969840; 24864685; 24859920
• PubChem CID: 611409

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: 12.84018 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-20°C
• Boiling Point: 140°C; 47-49 °C/60 mmHg(lit.); 47-49°C/60mm
• Flash Point: 113 °F; 45 °C; 45°C; 45°C(113°F)
• Density: 1.767; 1.767 g/mL at 25 °C(lit.)
• Refractive Index: 1.4820; n20/D 1.482; n20/D 1.482(lit.)

Safety Information

• Storage Warning: Flammable/Harmful/Irritant/Carcinogenic/Corrosive/Light Sensitive/Keep Cold; IRRITANT, FLAMMABLE
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-38-40-41-51/53
• Safety Statements: 23-26-36/37/39-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H315-H318-H351-H411; H318-H315-H226-H351-H411
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P273-P280-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); 98%; 99%
• Grade: purum
• Linear Formula: BrC6H2F3

DETAILS

Sigma Aldrich - 330841

Packaging
5 g in ampule