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

• ChemBase ID: 296251
• Molecular Formular: C8H7BrF2O
• Molecular Mass: 237.0413864
• Monoisotopic Mass: 235.96483328
• SMILES: COc1cc(c(c(c1)F)CBr)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)CBr
• InChI: InChI=1S/C8H7BrF2O/c1-12-5-2-7(10)6(4-9)8(11)3-5/h2-3H,4H2,1H3
• InChIKey: JCRQCVDDBZVTMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1,3-difluoro-5-methoxybenzene
• IUPAC Traditional name: 2-(bromomethyl)-1,3-difluoro-5-methoxybenzene
• Synonyms: 2,6-Difluoro-4-methoxybenzyl bromide; 2,6-二氟-4-甲氧基溴化苄

Database IDs

• CAS Number: 94278-68-9
• MDL Number: MFCD04115925
• PubChem SID: 180681782
• PubChem CID: 3354272

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: 17.104927 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-46°C

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-P305+P351+P338-P309-P310

Product Information

• Purity: 97%