1-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzene

• ChemBase ID: 297011
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: c1cc(c(cc1F)OC(F)F)CBr
• Canonical SMILES: BrCc1ccc(cc1OC(F)F)F
• InChI: InChI=1S/C8H6BrF3O/c9-4-5-1-2-6(10)3-7(5)13-8(11)12/h1-3,8H,4H2
• InChIKey: IGODPIYHAUGSCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzene
• IUPAC Traditional name: 1-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzene
• Synonyms: 2-(Difluoromethoxy)-4-fluorobenzyl bromide; 2-(二氟甲氧基)-4-氟苄溴

Database IDs

• CAS Number: 1017779-42-8
• MDL Number: MFCD09832363
• PubChem SID: 180682542
• PubChem CID: 46737679

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.657772
• LogD (pH = 7.4): 3.657772
• Log P: 3.657772
• Molar Refractivity: 45.5969 cm^3
• Polarizability: 17.103403 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5035

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• 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-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%