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

• ChemBase ID: 98725
• Molecular Formular: C8H7BrF2O
• Molecular Mass: 237.0413864
• Monoisotopic Mass: 235.96483328
• SMILES: BrCc1cc(c(c(c1)F)OC)F
• Canonical SMILES: COc1c(F)cc(cc1F)CBr
• InChI: InChI=1S/C8H7BrF2O/c1-12-8-6(10)2-5(4-9)3-7(8)11/h2-3H,4H2,1H3
• InChIKey: IQTBMXJVMUSGSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-1,3-difluoro-2-methoxybenzene
• IUPAC Traditional name: 5-(bromomethyl)-1,3-difluoro-2-methoxybenzene
• Synonyms: 3,5-Difluoro-4-methoxybenzyl bromide; 4-(Bromomethyl)-2,6-difluoroanisole; 3,5-Difluoro-4-methoxybenzyl bromide; 3,5-二氟-4-甲氧基苄溴

Database IDs

• CAS Number: 706786-42-7
• MDL Number: MFCD04115916
• PubChem SID: 162105263
• PubChem CID: 17750664

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: 17.105608 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-42°C

Safety Information

• Storage Warning: Corrosive
• 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%