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

• ChemBase ID: 8180
• Molecular Formular: C7H4BrF3
• Molecular Mass: 225.0058696
• Monoisotopic Mass: 223.94484679
• SMILES: c1(cc(c(c(c1)CBr)F)F)F
• Canonical SMILES: BrCc1cc(F)cc(c1F)F
• InChI: InChI=1S/C7H4BrF3/c8-3-4-1-5(9)2-6(10)7(4)11/h1-2H,3H2
• InChIKey: QPMAEHBAXJSICW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2,3,5-trifluorobenzene
• IUPAC Traditional name: 1-(bromomethyl)-2,3,5-trifluorobenzene
• Synonyms: 2,3,5-Trifluorobenzyl bromide 97%; alpha-Bromo-2,3,5-trifluorotoluene; 2,3,5-Trifluorobenzyl bromide; 2,3,5-Trifluorobenzyl bromide; 2,3,5-三氟苯甲基溴

Database IDs

• CAS Number: 226717-83-5
• MDL Number: MFCD00083543
• Beilstein Number: 8311831
• PubChem SID: 160971487
• PubChem CID: 2777052

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: 14.496714 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.505; 1.5050

Safety Information

• Storage Warning: Corrosive/Lachrymatory; LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%