1-bromo-2,3,4-trifluorobenzene

• ChemBase ID: 6494
• Molecular Formular: C6H2BrF3
• Molecular Mass: 210.9792896
• Monoisotopic Mass: 209.92919672
• SMILES: c1c(c(c(c(c1)Br)F)F)F
• Canonical SMILES: Fc1ccc(c(c1F)F)Br
• InChI: InChI=1S/C6H2BrF3/c7-3-1-2-4(8)6(10)5(3)9/h1-2H
• InChIKey: MUUAQFJJUGVBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 176317-02-5
• EC Number: 000-000-0
• MDL Number: MFCD00013248
• Beilstein Number: 7805451
• PubChem SID: 160969801; 24859387
• PubChem CID: 2733255

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: 12.845949 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 47-49°C/60mm; 47-49°C/60mm
• Flash Point: 143.6 °F; 62 °C; 62°C; 62°C(143°F)
• Density: 1.777; 1.777 g/mL at 25 °C(lit.)
• Refractive Index: 1.486; 1.4860; 1.4870; n20/D 1.487(lit.)
• Hydrophobicity(logP): 3.294

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-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

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: BrC6H2F3

DETAILS

Sigma Aldrich - 328618

Packaging
1 g in ampule