2-(bromomethyl)-3,4-difluoro-1-methoxybenzene

• ChemBase ID: 296192
• Molecular Formular: C8H7BrF2O
• Molecular Mass: 237.0413864
• Monoisotopic Mass: 235.96483328
• SMILES: COc1ccc(c(c1CBr)F)F
• Canonical SMILES: BrCc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C8H7BrF2O/c1-12-7-3-2-6(10)8(11)5(7)4-9/h2-3H,4H2,1H3
• InChIKey: SVUCRCMGEHPJGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886501-83-3
• MDL Number: MFCD04116023
• PubChem SID: 180681723
• PubChem CID: 4995861

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: 17.103188 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48°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%