5-(bromomethyl)-1,2,3-trifluorobenzene

• ChemBase ID: 8169
• Molecular Formular: C7H4BrF3
• Molecular Mass: 225.0058696
• Monoisotopic Mass: 223.94484679
• SMILES: c1(c(c(cc(c1)CBr)F)F)F
• Canonical SMILES: BrCc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C7H4BrF3/c8-3-4-1-5(9)7(11)6(10)2-4/h1-2H,3H2
• InChIKey: MPEKZIYOLQCWLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-1,2,3-trifluorobenzene
• IUPAC Traditional name: 5-(bromomethyl)-1,2,3-trifluorobenzene
• Synonyms: 3,4,5-Trifluorobenzyl bromide 98%; 3,4,5-Trifluorobenzyl bromide; 3,4,5-Trifluorobenzyl bromide; alpha-Bromo-3,4,5-trifluorotoluene; 5-(Bromomethyl)-1,2,3-trifluorobenzene; 3,4,5-三氟溴苄; 3,4,5-三氟苄基溴

Database IDs

• CAS Number: 220141-72-0
• MDL Number: MFCD00083528
• Beilstein Number: 8680985
• PubChem SID: 24879610; 160971476
• PubChem CID: 2777062

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.174089
• LogD (pH = 7.4): 3.174089
• Log P: 3.174089
• Molar Refractivity: 39.5576 cm^3
• Polarizability: 14.494663 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 44-46°C/1mm; 44-46°C/1mm
• Flash Point: 149 °F; 65 °C; 65°C; 65°C(149°F)
• Density: 1.689; 1.689 g/mL at 25 °C(lit.)
• Refractive Index: 1.505; 1.5050; n20/D 1.5050(lit.)

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Lachrymatory
• European Hazard Symbols: Corrosive (C)
• UN Number: 1760; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45; 26-27-36/37/39-45
• TSCA Listed: true; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: F3C6H2CH2Br

DETAILS

Sigma Aldrich - 559431

Packaging
1 g in glass bottle