1-(bromomethyl)-2,4,5-trifluorobenzene

• ChemBase ID: 8167
• Molecular Formular: C7H4BrF3
• Molecular Mass: 225.0058696
• Monoisotopic Mass: 223.94484679
• SMILES: c1(c(cc(c(c1)CBr)F)F)F
• Canonical SMILES: BrCc1cc(F)c(cc1F)F
• InChI: InChI=1S/C7H4BrF3/c8-3-4-1-6(10)7(11)2-5(4)9/h1-2H,3H2
• InChIKey: GAUXEYCSWSMMFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2,4,5-trifluorobenzene
• IUPAC Traditional name: 1-(bromomethyl)-2,4,5-trifluorobenzene
• Synonyms: alpha-Bromo-2,4,5-trifluorotoluene; 2,4,5-Trifluorobenzyl bromide; 2,4,5-Trifluorobenzyl bromide 97%; 2,4,5-Trifluorobenzyl bromide; 2,4,5-三氟苯甲酰溴

Database IDs

• CAS Number: 157911-56-3
• EC Number: 000-000-0
• MDL Number: MFCD00061209
• Beilstein Number: 8312091
• PubChem SID: 160971474
• PubChem CID: 2777057

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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: 14.496724 Å^3
• Polar Surface Area: 0.0 Å^2

PROPERTIES

Physical Property

• Flash Point: 90.6°C
• Density: 1.71
• Refractive Index: 1.508; 1.5080

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Lachrymatory/Light Sensitive/Keep Cold
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45
• TSCA Listed: true; 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%; 98%