1-(bromomethyl)-3,5-difluoro-2-methoxybenzene

• ChemBase ID: 179948
• Molecular Formular: C8H7BrF2O
• Molecular Mass: 237.0413864
• Monoisotopic Mass: 235.96483328
• SMILES: C(c1c(c(cc(c1)F)F)OC)Br
• Canonical SMILES: BrCc1cc(F)cc(c1OC)F
• InChI: InChI=1S/C8H7BrF2O/c1-12-8-5(4-9)2-6(10)3-7(8)11/h2-3H,4H2,1H3
• InChIKey: XLYRQPGSEJMVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3,5-difluoro-2-methoxybenzene
• IUPAC Traditional name: 1-(bromomethyl)-3,5-difluoro-2-methoxybenzene
• Synonyms: 3,5-Difluoro-2-methoxybenzyl bromide; 3,5-Difluoro-2-methoxybenzyl bromide; 3,5-二氟-2-甲氧基溴化苄

Database IDs

• CAS Number: 886500-63-6
• MDL Number: MFCD06660240
• PubChem SID: 164235858
• PubChem CID: 17750690

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8737159
• LogD (pH = 7.4): 2.8737159
• Log P: 2.8737159
• Molar Refractivity: 45.8044 cm^3
• Polarizability: 17.105402 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%