1-bromo-2,3,5-trifluorobenzene

• ChemBase ID: 6500
• Molecular Formular: C6H2BrF3
• Molecular Mass: 210.9792896
• Monoisotopic Mass: 209.92919672
• SMILES: c1(Br)c(F)c(F)cc(F)c1
• Canonical SMILES: Fc1cc(F)c(c(c1)Br)F
• InChI: InChI=1S/C6H2BrF3/c7-4-1-3(8)2-5(9)6(4)10/h1-2H
• InChIKey: XSMLLZPSNLQCQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,3,5-trifluorobenzene
• IUPAC Traditional name: 1-bromo-2,3,5-trifluorobenzene
• Synonyms: 1-Bromo-2,3,5-trifluorobenzene; 2,3,5-Trifluorobromobenzene; 2,3,5-Trifluorobromobenzene; 1-Bromo-2,3,5-trifluorobenzene; 2,3,5-Trifluorobromobenzene 98%; 1-Bromo-2,3,5-trifluorobenzene; 1-溴-2,3,5-三氟苯

Database IDs

• CAS Number: 133739-70-5
• EC Number: 000-000-0
• MDL Number: MFCD00012232
• Beilstein Number: 7369071
• PubChem SID: 24858528; 160969807
• PubChem CID: 2736399

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: 12.848192 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 143°C; 143°C
• Flash Point: 32 °C; 32°C; 54°C(129°F); 89.6 °F
• Density: 1.758; 1.758 g/mL at 25 °C(lit.); 1.777
• Refractive Index: 1.4850; 1.4860; 1.487; n20/D 1.486(lit.)

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: 10-36/37/38
• Safety Statements: 16-26-36/37/39; 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, 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: 95+%; 98%
• Linear Formula: BrC6H2F3