2-(bromomethyl)-5-ethoxy-1,3-difluorobenzene

• ChemBase ID: 180335
• Molecular Formular: C9H9BrF2O
• Molecular Mass: 251.0679664
• Monoisotopic Mass: 249.98048335
• SMILES: C(c1c(cc(cc1F)OCC)F)Br
• Canonical SMILES: CCOc1cc(F)c(c(c1)F)CBr
• InChI: InChI=1S/C9H9BrF2O/c1-2-13-6-3-8(11)7(5-10)9(12)4-6/h3-4H,2,5H2,1H3
• InChIKey: FLUSMXIXICUDDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-5-ethoxy-1,3-difluorobenzene
• IUPAC Traditional name: 2-(bromomethyl)-5-ethoxy-1,3-difluorobenzene
• Synonyms: 4-Ethoxy-2,6-difluoro benzyl bromide; 4-Ethoxy-2,6-difluorobenzyl bromide, JRD; 4-乙氧基-2,6-二氟苄溴, JRD

Database IDs

• CAS Number: 1017779-51-9
• MDL Number: MFCD09258697
• PubChem SID: 164236245
• PubChem CID: 46737616

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2305238
• LogD (pH = 7.4): 3.2305238
• Log P: 3.2305238
• Molar Refractivity: 50.553 cm^3
• Polarizability: 18.88214 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• 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-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 97%