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

• ChemBase ID: 8045
• Molecular Formular: C7H3BrF4
• Molecular Mass: 242.9963328
• Monoisotopic Mass: 241.93542498
• SMILES: c1(c(c(c(c(c1)CBr)F)F)F)F
• Canonical SMILES: BrCc1cc(F)c(c(c1F)F)F
• InChI: InChI=1S/C7H3BrF4/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1H,2H2
• InChIKey: WTKVWOHBTGWNEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53001-71-1
• EC Number: 000-000-0
• MDL Number: MFCD01631453
• Beilstein Number: 2263035
• PubChem SID: 160971352
• PubChem CID: 2734024

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: 14.487695 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107-110°C/65mm; 107-110°C/65mm
• Refractive Index: 1.487; 1.4870

Safety Information

• Storage Warning: Corrosive; 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%