1-bromo-2,5-difluoro-4-methoxybenzene

• ChemBase ID: 6568
• Molecular Formular: C7H5BrF2O
• Molecular Mass: 223.0148064
• Monoisotopic Mass: 221.94918322
• SMILES: c1(c(cc(c(c1)F)OC)F)Br
• Canonical SMILES: COc1cc(F)c(cc1F)Br
• InChI: InChI=1S/C7H5BrF2O/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3H,1H3
• InChIKey: OOTXNQBDWFJMNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,5-difluoro-4-methoxybenzene
• IUPAC Traditional name: 1-bromo-2,5-difluoro-4-methoxybenzene
• Synonyms: 4-Bromo-2,5-difluoroanisole; 4-Bromo-2,5-difluoroanisole; 1-BroMo-2,5-difluoro-4-Methoxybenzene; 4-Bromo-2,5-difluoroanisole 99%; 4-溴-2,5-二氟苯甲醚

Database IDs

• CAS Number: 202865-60-9
• MDL Number: MFCD00143258
• PubChem SID: 160969875
• PubChem CID: 2724983

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.869731
• LogD (pH = 7.4): 2.869731
• Log P: 2.869731
• Molar Refractivity: 40.5768 cm^3
• Polarizability: 15.429131 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-64°C; 61-64°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%; 99%