3-(bromomethyl)-1,2,4,5-tetrafluorobenzene

• ChemBase ID: 15291
• Molecular Formular: C7H3BrF4
• Molecular Mass: 242.9963328
• Monoisotopic Mass: 241.93542498
• SMILES: c1(cc(c(c(c1F)CBr)F)F)F
• Canonical SMILES: BrCc1c(F)c(F)cc(c1F)F
• InChI: InChI=1S/C7H3BrF4/c8-2-3-6(11)4(9)1-5(10)7(3)12/h1H,2H2
• InChIKey: QHZBSXQCGIQSID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-1,2,4,5-tetrafluorobenzene
• IUPAC Traditional name: 3-(bromomethyl)-1,2,4,5-tetrafluorobenzene
• Synonyms: 2,3,5,6-Tetrafluorobenzyl bromide; alpha-Bromo-2,3,5,6-tetrafluorotoluene; 2,3,5,6-Tetrafluorobenzyl bromide; 2,3,5,6-四氟苯甲基溴

Database IDs

• CAS Number: 53001-73-3
• EC Number: 258-289-6
• MDL Number: MFCD00013549
• Beilstein Number: 2263041
• PubChem SID: 160978598
• PubChem CID: 104377

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3167908
• LogD (pH = 7.4): 3.3167908
• Log P: 3.3167908
• Molar Refractivity: 39.774 cm^3
• Polarizability: 14.489681 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-80°C/80mm; 79-80°C/80mm
• Density: 1.79
• Refractive Index: 1.4885

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive; LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 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%; 98+%