1-(bromomethyl)-4,5-difluoro-2-methoxybenzene

• ChemBase ID: 296312
• Molecular Formular: C8H7BrF2O
• Molecular Mass: 237.0413864
• Monoisotopic Mass: 235.96483328
• SMILES: COc1cc(c(cc1CBr)F)F
• Canonical SMILES: BrCc1cc(F)c(cc1OC)F
• InChI: InChI=1S/C8H7BrF2O/c1-12-8-3-7(11)6(10)2-5(8)4-9/h2-3H,4H2,1H3
• InChIKey: PRLKVWCFDNQAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886499-64-5
• MDL Number: MFCD06660220
• PubChem SID: 180681843
• PubChem CID: 17750791

CALCULATED PROPERTIES

• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• 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: 17.10325 Å^3

PROPERTIES

Physical Property

• Melting Point: 40-43°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: P260-P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%